Receptor
PDB id Resolution Class Description Source Keywords
4NBU 1.34 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF FABG FROM BACILLUS SP BACILLUS SP. SG-1 REDUCTASE OXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF NADH-DEPENDEN USED TO INCREASE THE BACTERIAL PRODUCTION OF FATTY UNDER ANAEROBIC CONDITIONS. APPL.ENVIRON.MICROBIOL. V. 80 497 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAI A:301;
D:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
CAA B:302;
Valid;
none;
submit data
851.607 C25 H40 N7 O18 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NBU 1.34 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF FABG FROM BACILLUS SP BACILLUS SP. SG-1 REDUCTASE OXIDOREDUCTASE
Ref.: BIOCHEMICAL AND STRUCTURAL STUDIES OF NADH-DEPENDEN USED TO INCREASE THE BACTERIAL PRODUCTION OF FATTY UNDER ANAEROBIC CONDITIONS. APPL.ENVIRON.MICROBIOL. V. 80 497 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
50% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
20 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
21 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
22 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
23 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
25 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
26 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
27 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
28 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
29 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
30 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
31 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
33 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
34 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
35 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
36 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
37 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
38 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
39 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
40 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
41 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
43 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
46 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
48 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
49 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
52 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
53 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
54 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
56 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
57 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
58 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
60 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
62 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
63 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
64 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
65 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
67 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
68 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
69 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
70 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
71 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
72 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
73 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
74 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
75 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
78 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
79 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
80 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
85 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
86 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
87 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
88 4TRO Ki = 0.75 nM NAD ZID n/a n/a
89 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
91 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
92 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
93 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
94 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
95 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
96 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
97 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
98 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
99 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
100 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
101 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
102 1CWU - NAD TDB n/a n/a
103 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
105 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
106 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
114 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
116 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
117 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
118 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
119 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
121 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
122 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
123 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
124 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
125 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
126 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
127 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
128 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
129 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
130 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
131 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
132 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 5CG1 - NAD BBN n/a n/a
134 5CG2 - NAD CJ3 n/a n/a
135 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
136 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
139 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
140 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
142 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
144 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
146 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
147 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
148 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
149 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
151 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
152 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
153 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
154 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
155 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
156 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
157 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
158 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
159 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
160 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
161 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
162 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
163 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
165 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
166 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
167 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAI; Similar ligands found: 249
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 6V0 0.649123 0.986842
9 TXE 0.62931 0.948052
10 BA3 0.628866 0.933333
11 AP5 0.622449 0.933333
12 B4P 0.622449 0.933333
13 TXD 0.62069 0.923077
14 APR 0.613861 0.907895
15 AR6 0.613861 0.907895
16 EAD 0.609375 0.961538
17 AGS 0.607843 0.8625
18 SAP 0.607843 0.8625
19 ADP 0.606061 0.907895
20 ATP 0.60396 0.907895
21 50T 0.60396 0.871795
22 AN2 0.6 0.896104
23 A22 0.598131 0.921053
24 5FA 0.598039 0.907895
25 AQP 0.598039 0.907895
26 CA0 0.594059 0.909091
27 M33 0.594059 0.896104
28 AD9 0.592233 0.884615
29 NAJ PZO 0.592 0.935897
30 P1H 0.590909 0.9375
31 ACP 0.588235 0.884615
32 A1R 0.587156 0.851852
33 4AD 0.587156 0.886076
34 PRX 0.582524 0.8375
35 ANP 0.580952 0.884615
36 3OD 0.580357 0.909091
37 SRP 0.579439 0.873418
38 ADX 0.578431 0.821429
39 OAD 0.576577 0.909091
40 5AL 0.575472 0.896104
41 ADJ 0.569106 0.890244
42 UP5 0.566667 0.960526
43 ACQ 0.566038 0.884615
44 AMP 0.561224 0.881579
45 A 0.561224 0.881579
46 ATF 0.555556 0.873418
47 8QN 0.54955 0.896104
48 25L 0.547826 0.921053
49 4TC 0.544715 0.935897
50 ADQ 0.544643 0.909091
51 PAJ 0.544643 0.853659
52 AMO 0.544643 0.897436
53 ABM 0.544554 0.858974
54 NPW 0.544 0.949367
55 WAQ 0.54386 0.851852
56 PR8 0.54386 0.821429
57 LAD 0.54386 0.831325
58 DG1 0.541353 0.986842
59 1DG 0.541353 0.986842
60 00A 0.539823 0.875
61 NZQ 0.539683 0.974026
62 1ZZ 0.53913 0.811765
63 BIS 0.53913 0.851852
64 APC 0.537736 0.873418
65 OMR 0.536585 0.823529
66 5SV 0.535714 0.797619
67 OOB 0.535714 0.921053
68 25A 0.535714 0.907895
69 3UK 0.535088 0.909091
70 AMP MG 0.534653 0.835443
71 AP2 0.533981 0.873418
72 A12 0.533981 0.873418
73 NXX 0.528455 0.922078
74 DND 0.528455 0.922078
75 CNA 0.527559 0.922078
76 AHX 0.526316 0.864198
77 DLL 0.526316 0.921053
78 FYA 0.525862 0.871795
79 NB8 0.525862 0.864198
80 ME8 0.525862 0.811765
81 PTJ 0.525862 0.841463
82 YAP 0.525424 0.886076
83 SRA 0.524752 0.8375
84 SON 0.52381 0.873418
85 TAT 0.522936 0.873418
86 VO4 ADP 0.522523 0.871795
87 ADP VO4 0.522523 0.871795
88 48N 0.520325 0.864198
89 YLP 0.520325 0.793103
90 YLB 0.52 0.793103
91 AU1 0.518868 0.884615
92 ADP MG 0.518868 0.848101
93 ADP PO3 0.518519 0.881579
94 9SN 0.516949 0.864198
95 BEF ADP 0.514019 0.82716
96 ADP BEF 0.514019 0.82716
97 ATP MG 0.513761 0.848101
98 TXA 0.512821 0.897436
99 FA5 0.512605 0.897436
100 GAP 0.509091 0.860759
101 4UU 0.508197 0.960526
102 YLC 0.507937 0.833333
103 T5A 0.507812 0.925926
104 RBY 0.504587 0.873418
105 ADV 0.504587 0.873418
106 4UW 0.504 0.924051
107 TXP 0.503876 0.911392
108 DAL AMP 0.5 0.871795
109 ALF ADP 0.5 0.817073
110 G3A 0.5 0.8875
111 TYM 0.5 0.897436
112 ADP ALF 0.5 0.817073
113 LAQ 0.5 0.811765
114 COD 0.496183 0.786517
115 YLA 0.496124 0.813953
116 139 0.496124 0.9125
117 AFH 0.495935 0.853659
118 G5P 0.495935 0.8875
119 XAH 0.495868 0.811765
120 ANP MG 0.495575 0.839506
121 BT5 0.492424 0.784091
122 AYB 0.492308 0.784091
123 A4P 0.492188 0.880952
124 GTA 0.491935 0.855422
125 4UV 0.491803 0.960526
126 A2R 0.491228 0.896104
127 MAP 0.486957 0.8625
128 XNP 0.484848 0.936709
129 NAD 0.484848 0.921053
130 UPA 0.484375 0.948052
131 7MD 0.483871 0.833333
132 MYR AMP 0.483333 0.790698
133 NA7 0.483051 0.873418
134 YLY 0.477941 0.784091
135 ATR 0.477477 0.881579
136 LA8 ALF 3PG 0.476562 0.809524
137 ALF ADP 3PG 0.476562 0.809524
138 AOC 0.47619 0.792208
139 ATP A A A 0.47541 0.894737
140 BTX 0.473684 0.793103
141 5AS 0.472222 0.736264
142 TYR AMP 0.471545 0.873418
143 NAQ 0.471014 0.864198
144 ADP BMA 0.470588 0.884615
145 N0B 0.467626 0.835294
146 A A 0.466667 0.883117
147 A3D 0.466667 0.909091
148 NJP 0.466165 0.910256
149 IOT 0.465649 0.784091
150 AF3 ADP 3PG 0.465116 0.809524
151 PAP 0.464286 0.894737
152 NAE 0.463768 0.886076
153 7MC 0.461538 0.813953
154 DZD 0.459259 0.876543
155 ZID 0.457143 0.909091
156 TAD 0.456693 0.853659
157 2A5 0.455357 0.8375
158 62F 0.453947 0.833333
159 AHZ 0.453125 0.790698
160 FB0 0.452055 0.76087
161 JB6 0.45082 0.851852
162 ITT 0.45045 0.857143
163 7D4 0.45045 0.825
164 LPA AMP 0.449612 0.790698
165 G5A 0.447368 0.755556
166 M24 0.446043 0.843373
167 AVV 0.445378 0.841463
168 NAD IBO 0.444444 0.8625
169 NDC 0.442177 0.864198
170 ARG AMP 0.44186 0.781609
171 NSS 0.441667 0.775281
172 4TA 0.441176 0.890244
173 VMS 0.440678 0.764045
174 54H 0.440678 0.764045
175 7D3 0.440367 0.825
176 5CD 0.44 0.753247
177 PPS 0.439655 0.8
178 RAB 0.438776 0.789474
179 ADN 0.438776 0.789474
180 XYA 0.438776 0.789474
181 NDE 0.438356 0.897436
182 AR6 AR6 0.4375 0.883117
183 TSB 0.436975 0.793103
184 53H 0.436975 0.755556
185 DTA 0.436893 0.759494
186 A3P 0.436364 0.881579
187 A2P 0.436364 0.868421
188 A5A 0.435897 0.781609
189 FNK 0.435065 0.840909
190 ODP 0.433824 0.924051
191 SFG 0.433628 0.725
192 Z5A 0.433566 0.858824
193 6FA 0.433333 0.835294
194 SSA 0.432203 0.775281
195 J7C 0.431193 0.702381
196 DTP 0.431034 0.825
197 P5A 0.430894 0.723404
198 5N5 0.43 0.766234
199 DSZ 0.429752 0.775281
200 LSS 0.429752 0.73913
201 NAJ PYZ 0.429577 0.843373
202 52H 0.428571 0.755556
203 SFD 0.427632 0.731959
204 6AD 0.42735 0.831325
205 EP4 0.427184 0.707317
206 FDA 0.426667 0.870588
207 ARU 0.42623 0.788235
208 NVA LMS 0.42623 0.73913
209 6RE 0.425926 0.694118
210 A4D 0.425743 0.766234
211 5CA 0.425 0.775281
212 3DH 0.424528 0.725
213 AV2 0.423729 0.835443
214 LEU LMS 0.422764 0.73913
215 AMP DBH 0.421875 0.860759
216 DAT 0.421053 0.825
217 5X8 0.421053 0.7375
218 GSU 0.419355 0.755556
219 MTA 0.419048 0.725
220 3AT 0.418803 0.883117
221 DCA 0.41844 0.777778
222 ETB 0.41844 0.786517
223 FAS 0.418301 0.845238
224 FAD 0.418301 0.845238
225 A3N 0.418182 0.759494
226 F2N 0.417178 0.850575
227 7D5 0.415094 0.8
228 A U 0.414815 0.910256
229 YSA 0.414062 0.775281
230 NAD BBN 0.412903 0.835294
231 0T1 0.412587 0.777778
232 2AM 0.411215 0.857143
233 M2T 0.409524 0.690476
234 KAA 0.408 0.731183
235 7C5 0.407692 0.790123
236 3AM 0.407407 0.844156
237 AMP NAD 0.406897 0.873418
238 NAP 0.406897 0.909091
239 PUA 0.405594 0.9
240 FAY 0.405063 0.855422
241 P5F 0.404908 0.83908
242 EEM 0.403361 0.670455
243 COA 0.402778 0.777778
244 RFL 0.402516 0.816092
245 GJV 0.401786 0.686047
246 SA8 0.401709 0.686047
247 U A C C 0.401408 0.898734
248 G A A A 0.4 0.841463
249 WSA 0.4 0.784091
Ligand no: 2; Ligand: CAA; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 CAA 1 1
2 MLC 0.912 0.988506
3 1VU 0.880952 0.977273
4 ACO 0.879032 0.977273
5 1HE 0.867188 0.966292
6 3HC 0.867188 1
7 BCO 0.867188 0.988506
8 IVC 0.867188 1
9 SCA 0.853846 0.988506
10 3KK 0.850394 0.988506
11 COS 0.848 0.965909
12 CAO 0.848 0.955056
13 HGG 0.847328 0.988506
14 2MC 0.844961 0.945055
15 SOP 0.84375 0.965909
16 OXK 0.84375 0.988506
17 FAQ 0.840909 0.988506
18 CO6 0.837209 0.988506
19 HXC 0.834586 0.966292
20 GRA 0.834586 0.988506
21 TGC 0.828358 0.977273
22 MC4 0.825758 0.934783
23 CO8 0.822222 0.966292
24 FYN 0.821705 0.988372
25 COO 0.818182 0.988506
26 MCA 0.818182 0.977273
27 5F9 0.816176 0.966292
28 DCC 0.816176 0.966292
29 MFK 0.816176 0.966292
30 MYA 0.816176 0.966292
31 UCC 0.816176 0.966292
32 ST9 0.816176 0.966292
33 COK 0.815385 0.965909
34 0T1 0.809524 0.965517
35 COA 0.809524 0.988372
36 CMC 0.80916 0.965909
37 DCA 0.808 0.943182
38 COW 0.80597 0.977273
39 1GZ 0.80597 0.977273
40 BYC 0.80597 0.988506
41 IRC 0.80597 1
42 30N 0.804688 0.904255
43 CS8 0.804348 0.955556
44 BCA 0.8 0.977273
45 HDC 0.798561 0.966292
46 A1S 0.796992 0.965909
47 ETB 0.793651 0.910112
48 COF 0.792593 0.944444
49 AMX 0.790698 0.976744
50 YNC 0.787234 0.977273
51 2CP 0.785185 0.955056
52 SCO 0.784615 0.965517
53 CMX 0.784615 0.965517
54 2NE 0.782609 0.966292
55 1CZ 0.782609 0.977273
56 3CP 0.779412 0.965909
57 2KQ 0.779412 0.966292
58 FCX 0.778626 0.933333
59 FAM 0.778626 0.94382
60 4CA 0.773723 0.955056
61 HAX 0.772727 0.94382
62 WCA 0.765957 0.966292
63 SCD 0.762963 0.965517
64 CAJ 0.762963 0.94382
65 MCD 0.761194 0.94382
66 CA6 0.761194 0.876289
67 4KX 0.760563 0.955556
68 CCQ 0.757143 0.945055
69 CIC 0.757143 0.965909
70 NMX 0.755556 0.893617
71 MRS 0.755245 0.966292
72 MRR 0.755245 0.966292
73 1CV 0.753521 0.988506
74 4CO 0.751773 0.955056
75 0FQ 0.751773 0.965909
76 DAK 0.75 0.955556
77 0ET 0.746479 0.944444
78 01A 0.746479 0.923913
79 8Z2 0.744828 0.955556
80 CA8 0.741007 0.895833
81 YE1 0.73913 0.954545
82 UOQ 0.736111 0.944444
83 NHW 0.736111 0.944444
84 NHM 0.736111 0.944444
85 HFQ 0.731034 0.944444
86 1HA 0.724832 0.966292
87 NHQ 0.722973 0.977012
88 UCA 0.722581 0.966292
89 S0N 0.72028 0.94382
90 01K 0.72 0.965909
91 COT 0.715232 0.965909
92 CA3 0.694805 0.965909
93 CA5 0.683544 0.923913
94 CO7 0.678322 0.988506
95 93P 0.658385 0.955056
96 COD 0.656716 0.976744
97 93M 0.648485 0.955056
98 HMG 0.64 0.954545
99 PLM COA 0.631579 0.933333
100 COA PLM 0.631579 0.933333
101 COA MYR 0.631579 0.933333
102 5TW 0.62069 0.924731
103 4BN 0.62069 0.924731
104 OXT 0.618497 0.924731
105 JBT 0.594444 0.905263
106 BSJ 0.570621 0.934066
107 PAP 0.544715 0.802326
108 191 0.538462 0.876289
109 ACE SER ASP ALY THR NH2 COA 0.510638 0.922222
110 SFC 0.508982 0.966292
111 RFC 0.508982 0.966292
112 PPS 0.507812 0.744681
113 A3P 0.495935 0.790698
114 0WD 0.489933 0.78022
115 PTJ 0.439716 0.862069
116 3AM 0.435484 0.77907
117 3OD 0.429577 0.816092
118 PUA 0.427673 0.811111
119 A22 0.427536 0.804598
120 A2D 0.421875 0.793103
121 PAJ 0.421429 0.873563
122 SAP 0.41791 0.818182
123 ATR 0.41791 0.790698
124 AGS 0.41791 0.818182
125 OAD 0.415493 0.816092
126 ADP 0.412214 0.813953
127 A2R 0.410072 0.804598
128 NA7 0.405594 0.848837
129 BA3 0.40458 0.793103
130 ATP 0.402985 0.813953
131 AP5 0.401515 0.793103
132 B4P 0.401515 0.793103
133 ADQ 0.401408 0.795455
134 48N 0.401316 0.8
135 AQP 0.4 0.813953
136 2A5 0.4 0.837209
137 ME8 0.4 0.833333
138 AR6 0.4 0.793103
139 APR 0.4 0.793103
140 5FA 0.4 0.813953
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NBU; Ligand: NAI; Similar sites found: 443
This union binding pocket(no: 1) in the query (biounit: 4nbu.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N53 8NB 0.014 0.43109 None
2 2YY7 NAD 0.00000000922 0.60604 0.8
3 5FTW SAH 0.001012 0.44728 0.8
4 1G55 SAH 0.001022 0.45095 1.6
5 2CVQ NDP 0.0001557 0.44179 1.6
6 4RPL FAD 0.004296 0.42252 1.6
7 4RPL 3UC 0.007454 0.41457 1.6
8 4MIG G3F 0.00466 0.41139 1.6
9 4ZRN NAD 0.000000001014 0.61412 2
10 4ZRN UPG 0.000000009027 0.49678 2
11 4DMG SAM 0.003091 0.44956 2
12 4DSG FAD 0.002135 0.43429 2
13 1X7D ORN 0.0006269 0.43424 2
14 4DSG UDP 0.002026 0.43378 2
15 1X7D NAD 0.0002976 0.43177 2
16 1J5P NAD 0.0002437 0.43148 2
17 5XVK SAH 0.001804 0.42949 2
18 5THY SAH 0.003163 0.42569 2
19 5UAO FAD 0.002498 0.41241 2
20 2OBF F83 0.003954 0.4088 2
21 3OFK SAH 0.004917 0.42761 2.31481
22 1GY8 NAD 0.000000008611 0.60714 2.4
23 1I0Z NAI 0.00005495 0.46206 2.4
24 3BAZ NAP 0.001323 0.42862 2.4
25 2IXB NAD 0.0005777 0.42763 2.4
26 1O6Z NAD 0.0001834 0.42523 2.4
27 3KB6 NAD 0.0005769 0.41766 2.4
28 4AT0 FAD 0.004157 0.41251 2.4
29 4YCA NDP 0.002909 0.41192 2.4
30 5O4J 9KH 0.002411 0.40836 2.4
31 5O4J SAH 0.002411 0.40836 2.4
32 5O4J PJL 0.002514 0.40645 2.4
33 4EMI FAD 0.004715 0.40181 2.4
34 4EMI NAD 0.01353 0.4001 2.4
35 5LW0 AR6 0.007476 0.40077 2.5974
36 4GGZ BTN 0.01206 0.42024 2.6087
37 5F8F SFG 0.001472 0.45619 2.8
38 5LD5 NAD 0.0004471 0.45492 2.8
39 2GZ3 NAP 0.0005872 0.44709 2.8
40 3WGT FAD 0.0006761 0.44372 2.8
41 3WGT QSC 0.0008139 0.44147 2.8
42 3ZNN FAD 0.001411 0.43788 2.8
43 3ZNN 4WL 0.001411 0.43788 2.8
44 1GTE FAD 0.002657 0.42898 2.8
45 1D1T NAD 0.0006191 0.42793 2.8
46 5XVQ SAH 0.002488 0.42362 2.8
47 3B1J NAD 0.0007162 0.42137 2.8
48 4C3Y FAD 0.002257 0.41728 2.8
49 3VYW SAM 0.00505 0.41681 2.8
50 4C3Y ANB 0.003625 0.41398 2.8
51 1BZL FAD 0.01489 0.41367 2.8
52 2NXE SAM 0.009389 0.41123 2.8
53 3C0G 3AM 0.02106 0.40818 2.8
54 4RLQ 3SK 0.04074 0.40461 2.8
55 2O4C NAD 0.00291 0.40149 2.8
56 4CJX NAP 0.00274 0.41581 2.82132
57 2VDV SAM 0.001524 0.45999 2.84553
58 1HDO NAP 0.000004434 0.51153 2.91262
59 9LDB NAD 0.00002602 0.47771 3.01205
60 9LDT NAD 0.00002697 0.47713 3.01205
61 1OC2 NAD 0.000000196 0.59258 3.2
62 2C29 NAP 0.0000005034 0.5618 3.2
63 2C29 DQH 0.000001973 0.53865 3.2
64 5KKA 6V0 0.000009225 0.4962 3.2
65 1U1I NAD 0.00006696 0.46707 3.2
66 1OC2 TDX 0.000000196 0.44371 3.2
67 2B4R NAD 0.0004079 0.43325 3.2
68 1ZMD NAI 0.001059 0.43254 3.2
69 4OPC PGT 0.01003 0.42451 3.2
70 4OPC FDA 0.008565 0.42451 3.2
71 2VVM FAD 0.001389 0.42439 3.2
72 2VVL FAD 0.002049 0.4189 3.2
73 3G5S FAD 0.001775 0.41697 3.2
74 2B4R AES 0.00125 0.41248 3.2
75 1V8B NAD 0.00221 0.41219 3.2
76 5BUK FAD 0.003764 0.41153 3.2
77 1Q0H NDP 0.00505 0.40916 3.2
78 3AB1 FAD 0.003482 0.40896 3.2
79 1Q0H FOM 0.004705 0.40863 3.2
80 5MBX FAD 0.009969 0.40206 3.2
81 5MBX SP5 0.009969 0.40206 3.2
82 2RGO FAD 0.004493 0.40154 3.2
83 2F5Z FAD 0.006641 0.40095 3.2
84 4TQG NDP 0.000000001803 0.62083 3.6
85 5IN4 6CK 0.000005348 0.58682 3.6
86 5IN4 NAP 0.000005465 0.58682 3.6
87 5IN4 GDP 0.00000617 0.58314 3.6
88 5FA5 MTA 0.0004108 0.4824 3.6
89 1UWK NAD 0.00008731 0.47668 3.6
90 1UWK URO 0.00008731 0.47668 3.6
91 3G2O SAM 0.0007966 0.4599 3.6
92 1GV0 NAD 0.00007618 0.45706 3.6
93 3OA2 NAD 0.0002551 0.44719 3.6
94 1MV8 NAD 0.0001596 0.43435 3.6
95 1H2B NAJ 0.0005017 0.43274 3.6
96 1R37 NAD 0.0006534 0.42976 3.6
97 1JNR FAD 0.009519 0.41364 3.6
98 4L8V NAP 0.001192 0.41292 3.6
99 1MUU NAD 0.0006725 0.41072 3.6
100 1HKU NAD 0.001906 0.40833 3.6
101 3MB5 SAM 0.0004599 0.4058 3.6
102 3U31 NAD 0.01032 0.40037 3.6
103 5FA8 SAM 0.005741 0.40835 3.72671
104 1ORR NAD 0.0000000007435 0.65157 4
105 1V35 NAI 0.0000001443 0.57985 4
106 2X6T NAP 0.0000001591 0.5551 4
107 1EQ2 NAP 0.0000003338 0.5431 4
108 1V6A TRE 0.0002457 0.52565 4
109 1GUZ NAD 0.0001124 0.44755 4
110 1HYH NAD 0.0001927 0.44536 4
111 3CMC NAD 0.002568 0.43305 4
112 5KOK SAH 0.003584 0.42671 4
113 2PT9 2MH 0.0008508 0.42544 4
114 4OOE NDP 0.001393 0.42465 4
115 1J49 NAD 0.0005361 0.422 4
116 2I7C AAT 0.0009798 0.42182 4
117 4RSL FAD 0.00022 0.42066 4
118 3LZW NAP 0.004151 0.41965 4
119 3KLJ FAD 0.001138 0.41938 4
120 1PL6 572 0.001048 0.41938 4
121 3LZW FAD 0.001764 0.4182 4
122 1PL6 NAD 0.0002153 0.41032 4
123 5GM1 SAH 0.006325 0.40658 4
124 3UCL NAP 0.01333 0.40469 4
125 1COY FAD 0.004938 0.40408 4
126 3UCL FAD 0.01288 0.4035 4
127 3UCL CYH 0.01288 0.4035 4
128 3IHG FAD 0.002042 0.40206 4
129 4CNK FAD 0.005175 0.40026 4
130 4MN7 SME 0.03533 0.40037 4.02685
131 4REP FAD 0.004789 0.40259 4.0404
132 1O8B ABF 0.03086 0.40714 4.10959
133 1PZG A3D 0.0001657 0.42241 4.22961
134 2Q46 NAP 0.00000008674 0.56026 4.4
135 3GFB NAD 0.0005157 0.43858 4.4
136 4Y3O OGA 0.02629 0.41718 4.4
137 5WGG SAM 0.01093 0.41493 4.4
138 3OND ADN 0.003733 0.41436 4.4
139 3OND NAD 0.003733 0.41436 4.4
140 2BRY FAD 0.001939 0.41068 4.4
141 4TXI FAD 0.001533 0.40863 4.4
142 1E3I CXF 0.0005716 0.4085 4.4
143 4CCN OGA 0.04317 0.40344 4.4
144 1WDK NAD 0.0006809 0.40337 4.4
145 4AMW 5DI 0.04571 0.40283 4.4
146 1I2B NAD 0.000000182 0.59266 4.8
147 4PVD NDP 0.00000006115 0.55417 4.8
148 1I2B USQ 0.0005182 0.48608 4.8
149 1I2B UPG 0.0005182 0.48608 4.8
150 2BH9 NAP 0.004939 0.43129 4.8
151 2G5C NAD 0.0004244 0.4296 4.8
152 1U3U BNF 0.002152 0.41909 4.8
153 5X62 SAH 0.008548 0.41646 4.8
154 4J4H NAI 0.003837 0.41301 4.8
155 4J4H 1J1 0.003837 0.41301 4.8
156 2Q7V FAD 0.003073 0.41208 4.8
157 1D4D FAD 0.003455 0.41205 4.8
158 1H9A NAP 0.002179 0.41003 4.8
159 1SC6 NAD 0.002071 0.40832 4.8
160 4JK3 NAD 0.001207 0.40366 4.8
161 2WPF WPF 0.02766 0.40156 4.8
162 2WPF FAD 0.02705 0.40156 4.8
163 1PN0 IPH 0.008466 0.40026 4.8
164 1PN0 FAD 0.008064 0.40026 4.8
165 1N4W FAD 0.00696 0.40015 4.8
166 1JG3 ADN 0.005083 0.42336 5.10638
167 1N7G NDP 0.0000007874 0.58064 5.2
168 1N7G GDR 0.0000007467 0.56917 5.2
169 1RPN NDP 0.00000006053 0.53954 5.2
170 1CER NAD 0.00014 0.46435 5.2
171 3GGO ENO 0.000221 0.4564 5.2
172 3GGO NAI 0.000221 0.4564 5.2
173 3JV7 NAD 0.0004016 0.43651 5.2
174 1LVL NAD 0.002029 0.4341 5.2
175 1KOL NAD 0.0007774 0.42945 5.2
176 2PV7 NAD 0.0003434 0.427 5.2
177 2DFV NAD 0.0003515 0.42585 5.2
178 3H9E NAD 0.0004001 0.42136 5.2
179 3SSO SAH 0.001727 0.42074 5.2
180 5G3U FDA 0.00167 0.41912 5.2
181 3AD8 FAD 0.00629 0.41699 5.2
182 1YQZ FAD 0.006846 0.41152 5.2
183 1QO8 FAD 0.003645 0.41018 5.2
184 3WQQ NDP 0.003728 0.40882 5.2
185 3WQQ IB3 0.003728 0.40882 5.2
186 5KVS NAP 0.0055 0.40628 5.2
187 1S7G APR 0.002602 0.40589 5.2
188 1Q8A HCS 0.04528 0.40305 5.2
189 2DBZ NAP 0.001996 0.402 5.2
190 5G3U ITW 0.00686 0.4013 5.2
191 2GVC FAD 0.003613 0.40053 5.2
192 3AD8 NAD 0.003984 0.40013 5.2
193 1SAY PYR 0.0004934 0.43436 5.54017
194 2HMT NAI 0.0001143 0.42493 5.55556
195 4GLL NAD 0.000000002956 0.62678 5.6
196 1UDB NAD 0.00000002435 0.62369 5.6
197 2A92 NAI 0.0002649 0.44171 5.6
198 3CIF NAD 0.0002642 0.43446 5.6
199 1DSS NAD 0.000193 0.42863 5.6
200 3CIF G3H 0.002074 0.41205 5.6
201 4AP3 NAP 0.007705 0.41011 5.6
202 5JCM NAD 0.009737 0.40853 5.6
203 5JCM FAD 0.009401 0.40853 5.6
204 5JCM ISD 0.009737 0.40853 5.6
205 4XQC 13D 0.00007737 0.40779 5.6
206 4XQC NAD 0.00009652 0.40755 5.6
207 1DLJ NAI 0.006161 0.40739 5.6
208 1DLJ UGA 0.00743 0.40414 5.6
209 1HDR NAD 0.000008369 0.52029 5.7377
210 3HDY FDA 0.01085 0.40468 5.79345
211 3HDY GDU 0.01125 0.40468 5.79345
212 3HDY FAD 0.01133 0.40392 5.79345
213 1NM5 NAP 0.009755 0.4002 5.91133
214 1E7S NAP 0.0000003124 0.55114 6
215 1Y1P NMN AMP PO4 0.00000229 0.55105 6
216 3ABI NAD 0.000007461 0.50195 6
217 1E5Q NDP 0.0001183 0.44718 6
218 1LLU NAD 0.0007344 0.42785 6
219 3AYI HCI 0.004476 0.41532 6
220 3AYI FAD 0.004279 0.41532 6
221 5CDH TLA 0.02042 0.40871 6
222 2E5V FAD 0.004255 0.40851 6
223 4YMJ 4EJ 0.03955 0.40619 6
224 1C3V NDP 0.002721 0.40258 6
225 2BKA NDP 0.000002228 0.50865 6.19835
226 2DC1 NAD 0.00009008 0.44678 6.35593
227 1T26 NAI 0.000246 0.45574 6.4
228 4RQU NAD 0.0002265 0.43594 6.4
229 5ULP KB1 0.001242 0.43294 6.4
230 3I6I NDP 0.00009877 0.42456 6.4
231 3L4S 3PG 0.00149 0.41499 6.4
232 3L4S NAD 0.001374 0.41499 6.4
233 4G74 UQ5 0.004476 0.41124 6.4
234 4G74 FAD 0.002408 0.41076 6.4
235 2R4J FAD 0.005608 0.41061 6.4
236 2R4J 13P 0.005608 0.41061 6.4
237 1YKJ FAD 0.01049 0.40592 6.4
238 1MO9 FAD 0.01868 0.40338 6.4
239 3WV8 ATP 0.0002767 0.40427 6.42202
240 3WLE NAD 0.0005079 0.43648 6.74487
241 1RKX NAD 0.00000001133 0.60271 6.8
242 4MDH NAD 0.00004883 0.4786 6.8
243 5MDH NAD 0.00002758 0.46365 6.8
244 4M73 SAH 0.001452 0.41913 6.8
245 4M73 M72 0.001713 0.41756 6.8
246 4D04 NAP 0.01011 0.4066 6.8
247 3TWO NDP 0.00303 0.40581 6.8
248 1NVM NAD 0.00243 0.40441 6.8
249 5MW4 5JU 0.005011 0.40284 6.8
250 3EGV SAH 0.01041 0.41248 6.80272
251 5HW4 SAM 0.009268 0.40528 6.85484
252 1DXY NAD 0.0003152 0.42298 6.90691
253 1I8T FAD 0.001588 0.42106 7.08447
254 3H8V ATP 0.00002312 0.43119 7.19178
255 4D79 ATP 0.00008393 0.50421 7.2
256 4RDH AMP 0.0003949 0.48321 7.2
257 3LST SAH 0.004451 0.43746 7.2
258 1U8X NAD 0.0009241 0.43175 7.2
259 5DN9 NAD 0.0003363 0.42741 7.2
260 1E6E FAD 0.0009513 0.42611 7.2
261 1E1M NAP 0.002823 0.42336 7.2
262 1E1M FAD 0.002823 0.42336 7.2
263 5JCA FAD 0.001795 0.42216 7.2
264 5JCA NDP 0.004116 0.42192 7.2
265 5FJN FAD 0.003226 0.41225 7.2
266 5FJN BE2 0.004504 0.40938 7.2
267 3HAD NAD 0.006226 0.40639 7.2
268 2AQJ TRP 0.009897 0.40431 7.2
269 2AQJ FAD 0.01064 0.40371 7.2
270 4UA3 COA 0.007485 0.41246 7.2165
271 2FZW NAD 0.001236 0.42949 7.23861
272 2YY8 MTA 0.02087 0.40837 7.46269
273 1SOW NAD 0.00007385 0.46244 7.6
274 3NJ4 AFX 0.009367 0.42896 7.6
275 3NJ4 NAD 0.009543 0.4286 7.6
276 1H82 GZZ 0.004165 0.42172 7.6
277 1H82 FAD 0.003852 0.42023 7.6
278 1RYI FAD 0.002455 0.41586 7.6
279 1RM0 NAI 0.00002791 0.41581 7.6
280 4DPL NAP 0.002161 0.40886 7.6
281 2HK9 NAP 0.001049 0.40759 7.6
282 1V59 FAD 0.005081 0.40732 7.6
283 3E1T FAD 0.006845 0.40043 7.6
284 2Q1S NAI 0.0000002665 0.57257 7.69231
285 1UXG NAD 0.00005518 0.47589 7.76699
286 3KO8 NAD 0.0000000006539 0.65126 8
287 5MPT SAH 0.0007495 0.4611 8
288 2Y6Q I7T 0.001977 0.42438 8
289 2Y6Q FAD 0.0008762 0.42229 8
290 2I3G NAP 0.002381 0.40474 8
291 4JNA FAD 0.005987 0.40178 8
292 4U7W NDP 0.00000001109 0.62106 8.4
293 5JAQ NAI 0.00001023 0.50538 8.4
294 1BW9 NAD 0.0001635 0.47743 8.4
295 1VKO NAD 0.00005185 0.46105 8.4
296 5JE8 NAD 0.0002469 0.45814 8.4
297 1A5Z NAD 0.00001008 0.45667 8.4
298 1C1X NAD 0.000224 0.45623 8.4
299 2VHW NAI 0.0001736 0.45421 8.4
300 4J36 1HR 0.0008886 0.43508 8.4
301 3V1Y NAD 0.0001754 0.43395 8.4
302 4J36 FAD 0.0005225 0.43207 8.4
303 1BXG NAD 0.0003902 0.41967 8.4
304 1SB8 UD2 0.000000001674 0.67157 8.52273
305 1SB8 NAD 0.000000002284 0.65998 8.52273
306 1LDM NAD 0.00009927 0.45946 8.8
307 3FPF MTA 0.00389 0.40607 8.8
308 2CDU FAD 0.0006681 0.43195 9.2
309 5T9F TYR 0.0007224 0.43188 9.2
310 5T9F NAP 0.0009904 0.42545 9.2
311 4W6Z 8ID 0.00143 0.41938 9.2
312 4YMH SAH 0.006954 0.41074 9.2
313 2C7G ODP 0.00765 0.40671 9.2
314 2C7G FAD 0.008109 0.40641 9.2
315 2PWY SAH 0.000629 0.40475 9.2
316 1LSS NAD 0.00009691 0.423 9.28571
317 1WVG APR 0.0000001299 0.53622 9.6
318 1EZ4 NAD 0.0000504 0.482 9.6
319 1Y8Q ATP 0.0003678 0.45473 9.6
320 1UP7 NAD 0.0003395 0.41887 9.6
321 5M67 ADE 0.003216 0.41779 9.6
322 5M67 NAD 0.003285 0.41743 9.6
323 5M67 3D1 0.003755 0.41512 9.6
324 5UAV TFB 0.0009798 0.42563 10
325 5UAV NDP 0.0009798 0.42563 10
326 3L9W AMP 0.0009038 0.4204 10
327 4D3F NAP 0.0003844 0.40628 10
328 5H81 NAP 0.002855 0.4243 10.4
329 3A27 SAM 0.008895 0.41231 10.4
330 3NYC FAD 0.005455 0.4103 10.4987
331 5KOD IAC 0.01925 0.40722 10.8
332 2RGJ FAD 0.003652 0.40035 10.8
333 2EXX NAP 0.0002262 0.44713 11.2
334 3TLJ SAH 0.003444 0.41768 11.2
335 3DMH SAM 0.005519 0.41513 11.2
336 2GSD NAD 0.002266 0.4106 11.2
337 2NAD NAD 0.002751 0.4074 11.2
338 1GAD NAD 0.001103 0.40682 11.2
339 1REO FAD 0.004426 0.40391 11.2
340 5E8J SAH 0.002592 0.44883 11.3636
341 2C5A NAD 0.000000004851 0.65454 11.6
342 2C5A GDC 0.000000004851 0.48648 11.6
343 5JJR SAH 0.004104 0.42759 11.6
344 3B1F NAD 0.0001827 0.42017 11.6
345 2XVE FAD 0.006526 0.41306 11.6
346 2XVF FAD 0.003099 0.40772 11.6
347 4IDC NDP 0.003699 0.40014 11.6
348 4IDC 1XX 0.003699 0.40014 11.6
349 4GKV NAD 0.00004692 0.4729 11.6071
350 1LTH NAD 0.00001161 0.46453 12
351 1X87 NAD 0.00008935 0.43 12
352 3QV1 NAD 0.0002225 0.42564 12.1951
353 2DT5 NAD 0.0002114 0.45033 12.3223
354 4EUE NAI 0.0000005253 0.54271 12.4
355 2JJQ SAH 0.003738 0.44113 12.4
356 3GDH SAH 0.003837 0.41274 12.4
357 1O94 ADP 0.0005075 0.40723 12.4
358 1DJN ADP 0.0004772 0.40439 12.4
359 2PZM NAD 0.0000009448 0.55113 12.8
360 2PZM UDP 0.0000009448 0.55113 12.8
361 1YY5 FAD 0.001942 0.42279 12.8
362 1RSG FAD 0.00234 0.41768 12.8
363 5HJM MTA 0.002664 0.43244 13.2
364 4EIP K2C 0.006351 0.40437 13.2
365 5CAE COA 0.0009577 0.43761 13.4185
366 2Q1W NAD 0.00000009821 0.56992 13.6
367 5JWC FAD 0.0005877 0.4106 13.6
368 1KEW TYD 0.0000002571 0.58157 14
369 1KEW NAD 0.0000002881 0.58091 14
370 5MSO NAP 0.00000001482 0.57616 14
371 2DKH FAD 0.001145 0.41928 14
372 2VYN NAD 0.0007113 0.4183 14
373 2DKH 3HB 0.001937 0.41774 14
374 3LU1 NAD 0.0000000007495 0.6531 14.4
375 1GR0 NAD 0.000972 0.42326 14.4
376 5K7U SAM 0.006376 0.41889 14.6667
377 1HDG NAD 0.0006612 0.44082 14.759
378 1J0X NAD 0.0004531 0.44651 14.8
379 5MGZ SAH 0.005018 0.4202 14.8305
380 5IL1 SAM 0.005765 0.42088 15.566
381 4USQ FAD 0.003419 0.40264 15.6
382 4NEC SAH 0.001314 0.45852 16
383 3QVP FAD 0.00678 0.40059 16
384 4QTU SAM 0.0007005 0.45824 16.2963
385 1LDN NAD 0.00006869 0.46203 17.2
386 1WP4 NDP 0.0009228 0.41154 17.2
387 2CVZ NDP 0.001255 0.40335 17.2
388 3VPH OXM 0.0001275 0.45794 17.4194
389 3VPH NAD 0.0001161 0.45661 17.4194
390 4PIV NDP 0.00000003837 0.58301 18
391 1YB5 NAP 0.002411 0.40837 18.4
392 4II2 ATP 0.0002066 0.40805 21.6867
393 4HXY NDP 0.00000000002015 0.70499 21.6895
394 2DKN NAI 0.00000000000003608 0.78875 22.8
395 2F1K NAP 0.0003067 0.4508 23.6559
396 4J56 FAD 0.007145 0.4006 24.5614
397 5L95 AMP 0.00003017 0.51894 25
398 3MJE NDP 0.00000000004359 0.6855 25.2
399 1EK6 UPG 0.0000001209 0.60105 25.2
400 1EK6 NAI 0.00000001665 0.47517 25.2
401 3ORF NAD 0.0000001592 0.5508 25.498
402 1Z45 NAD 0.000000001051 0.64755 26.4
403 5L4S NAP 0.000000000009435 0.73291 26.8
404 5L4S 6KX 0.000000000009435 0.73291 26.8
405 3A4V NAD 0.0000000005786 0.6625 27.2
406 3A4V PYR 0.0000000005786 0.60634 27.2
407 1N5D NDP 0.00000000002437 0.70192 28
408 1R6D NAD 0.00000005786 0.61137 28.4
409 1R6D DAU 0.0000001458 0.594 28.4
410 1XSE NDP 0.00000000002348 0.72455 28.8
411 2FR1 NDP 0.0000000006547 0.65124 29.6
412 1BXK NAD 0.000000004933 0.60456 32.8
413 4K26 NDP 0.0000000001646 0.67106 33.6
414 4K26 SFF 0.0000000006172 0.66773 33.6
415 1OAA OAA 0.00000000008349 0.70932 34.4
416 3CH6 NAP 0.0000000008425 0.69494 34.8
417 3CH6 311 0.0000000008425 0.69494 34.8
418 1Z6Z NAP 0.000000000316 0.65466 35.2
419 4J7U YTZ 0.0000000006191 0.67351 35.6
420 4J7U NAP 0.0000000006191 0.67351 35.6
421 3RFV NAI 0.000000006153 0.59614 36.4
422 3RFV 15L 0.0000004156 0.52531 36.4
423 1W8D NAP 0.000000000002343 0.6878 37.4172
424 1W73 NAP 0.000000000004939 0.67775 37.4172
425 3RJ5 NAD 0.00000000000522 0.74513 38.4
426 1WMA AB3 0.00000000006731 0.71297 40
427 1WMA NDP 0.00000000006731 0.58238 40
428 3WXB NDP 0.000000000001483 0.74713 40.4
429 3O26 NDP 0.0000000000005244 0.75572 40.8
430 1FK8 NAD 0.00000000001454 0.67245 41.2
431 5L53 NAP 0.0000000001405 0.61109 41.2
432 1A27 NAP 0.00000000007973 0.67626 41.6
433 3HB5 NAP 0.00000000008169 0.55225 41.6
434 4J1Q NDP 0.0000000006713 0.62947 42.4
435 2BD0 NAP 0.0000000000002452 0.77928 43.0328
436 3RKR NAP 0.0000004588 0.44702 44.4
437 1PR9 NAP 0.0000000000008525 0.76196 45.4918
438 3D3W NAP 0.00000000000177 0.75005 45.4918
439 1W6U NAP 0.000000000006658 0.67263 46.4
440 3H4V DVP 0.00000000134 0.66047 46.8
441 3H4V NAP 0.000000005635 0.63444 46.8
442 1AE1 NAP 0.000000000001355 0.75441 47.2
443 2WD7 NAP 0.000000001107 0.6284 49.6
444 1H5Q NAP 0.00000000000005551 0.80019 50
445 3ICC NAP 0.0000000000004391 0.76983 50
446 4FC7 COA 0.000000000008354 0.74623 50
447 4FC7 NAP 0.000000000008354 0.74623 50
448 4CLO NAP 0.0000000004461 0.67562 50
449 4CME NAP 0.0000000004279 0.6692 50
450 4CM8 NAP 0.0000000006686 0.66175 50
451 3JQF NAP 0.0000000004821 0.66035 50
452 4CM4 NAP 0.0000000007343 0.66018 50
453 3JQA NAP 0.000000001539 0.65459 50
454 4CM9 NAP 0.0000000003254 0.65382 50
455 3JQ7 NAP 0.00000000183 0.65165 50
456 4CMI NAP 0.000000001304 0.65059 50
457 3JQ8 NAP 0.0000000004295 0.6495 50
458 3BMQ NAP 0.0000000004863 0.64762 50
459 3BMN NAP 0.0000000005557 0.64535 50
460 3JQ9 NAP 0.000000001217 0.63314 50
461 3BMO NAP 0.0000000008707 0.63207 50
462 4CLR NAP 0.000000001001 0.62994 50
463 3JQG NAP 0.000000001855 0.61414 50
464 3JQB NAP 0.000000002328 0.61174 50
Pocket No.: 2; Query (leader) PDB : 4NBU; Ligand: NAI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nbu.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4NBU; Ligand: NAI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4nbu.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4NBU; Ligand: CAA; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 4nbu.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NZ1 3NY 0.01859 0.40002 2.4
2 2CBZ ATP 0.03289 0.40187 4.21941
3 4CUB GAL NAG 0.006024 0.42029 15.847
4 4PIV 2W4 0.0001928 0.48032 18
5 4HXY ACA 0.000006628 0.40121 21.6895
6 3CH6 NAP 0.01333 0.43854 34.8
7 3CH6 311 0.01333 0.43854 34.8
8 4FC7 NAP 0.03046 0.40757 50
9 4FC7 COA 0.03046 0.40757 50
Pocket No.: 5; Query (leader) PDB : 4NBU; Ligand: NAI; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4nbu.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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