Receptor
PDB id Resolution Class Description Source Keywords
5CG1 2.07 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF E. COLI FABI BOUND TO THE CARBAMOYLATED BENZODIAZABORINE INHIBITOR 14B. ESCHERICHIA COLI (STRAIN K12) ANTIBIOTICS NAD ENOYL-ACP REDUCTASE OXIDOREDUCATASE- OXIDOREDUCATASE INHIBITOR COMPLEX OXIDOREDUCTASE-OXIDOREDUINHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC INSIGHTS INTO THE STRUCTURE-ACTIVI RELATIONSHIPS OF DIAZABORINE ENOYL-ACP REDUCTASE IN ACTA CRYSTALLOGR.,SECT.F V. 71 1521 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD BBN B:500;
A:500;
Valid;
Valid;
none;
none;
submit data
850.396 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5CG1 2.07 Å EC: 1.3.1.9 CRYSTAL STRUCTURE OF E. COLI FABI BOUND TO THE CARBAMOYLATED BENZODIAZABORINE INHIBITOR 14B. ESCHERICHIA COLI (STRAIN K12) ANTIBIOTICS NAD ENOYL-ACP REDUCTASE OXIDOREDUCATASE- OXIDOREDUCATASE INHIBITOR COMPLEX OXIDOREDUCTASE-OXIDOREDUINHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC INSIGHTS INTO THE STRUCTURE-ACTIVI RELATIONSHIPS OF DIAZABORINE ENOYL-ACP REDUCTASE IN ACTA CRYSTALLOGR.,SECT.F V. 71 1521 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5CG1 - NAD BBN n/a n/a
2 5CG2 - NAD CJ3 n/a n/a
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
19 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
20 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
21 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
23 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
24 5CG1 - NAD BBN n/a n/a
25 5CG2 - NAD CJ3 n/a n/a
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: NAD BBN; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD BBN 1 1
2 NAD CJ3 0.909091 0.941176
3 NAD NDT 0.787671 0.822917
4 NAD IBO 0.637681 0.823529
5 NAJ PYZ 0.613793 0.848837
6 NAD 0.609929 0.876543
7 NAD TDB 0.590361 0.733333
8 A3D 0.536913 0.865854
9 AMP NAD 0.525974 0.833333
10 NAP 0.525974 0.865854
11 N01 0.523179 0.853659
12 NHD 0.513333 0.853659
13 CNA 0.510067 0.878049
14 NAJ 0.510067 0.853659
15 NXX 0.5 0.878049
16 DND 0.5 0.878049
17 NAQ 0.5 0.847059
18 ADP PO3 0.48855 0.839506
19 NFD 0.487013 0.835294
20 ATP MG 0.484848 0.831325
21 VO4 ADP 0.481481 0.853659
22 ADP VO4 0.481481 0.853659
23 ZID 0.477987 0.888889
24 ADP MG 0.476923 0.831325
25 ADP ALF 0.474074 0.823529
26 ALF ADP 0.474074 0.823529
27 BEF ADP 0.473282 0.811765
28 ADP BEF 0.473282 0.811765
29 AR6 AR6 0.472603 0.841463
30 TAP 0.465839 0.813953
31 NA0 0.462963 0.855422
32 ADP BMA 0.460993 0.843373
33 NDE 0.460606 0.878049
34 GAP 0.459259 0.821429
35 ALF ADP 3PG 0.456954 0.816092
36 LA8 ALF 3PG 0.456954 0.816092
37 AHZ 0.456376 0.777778
38 NAE 0.45625 0.86747
39 ATP A A A 0.455172 0.851852
40 MYR AMP 0.451389 0.758242
41 ANP MG 0.449275 0.86747
42 NAJ PZO 0.446541 0.847059
43 NDC 0.446429 0.847059
44 NDO 0.444444 0.843373
45 OOB 0.439716 0.853659
46 AMP DBH 0.439189 0.843373
47 AF3 ADP 3PG 0.437909 0.816092
48 AN2 0.43609 0.853659
49 DAL AMP 0.432624 0.831325
50 TYR AMP 0.432432 0.833333
51 AMP MG 0.430769 0.819277
52 OAD 0.430556 0.843373
53 ADP 0.428571 0.841463
54 4TA 0.427673 0.788889
55 NMN AMP PO4 0.427673 0.823529
56 WAQ 0.427586 0.793103
57 ABM 0.427481 0.797619
58 A2D 0.427481 0.864198
59 LPA AMP 0.424837 0.758242
60 1ZZ 0.424658 0.758242
61 DLL 0.423611 0.853659
62 CA0 0.422222 0.843373
63 M33 0.422222 0.831325
64 BA3 0.421053 0.864198
65 50T 0.419118 0.831325
66 SRP 0.41844 0.811765
67 B4P 0.41791 0.864198
68 AP5 0.41791 0.864198
69 A A 0.417808 0.841463
70 DZD 0.416149 0.816092
71 AMP 0.415385 0.817073
72 A 0.415385 0.817073
73 3OD 0.414966 0.843373
74 AHX 0.413793 0.825581
75 00A 0.413793 0.813953
76 SAP 0.413043 0.802326
77 AGS 0.413043 0.802326
78 NAI 0.412903 0.835294
79 ADX 0.411765 0.766667
80 3UK 0.410959 0.865854
81 4UV 0.410596 0.823529
82 OMR 0.410256 0.769231
83 9SN 0.409396 0.825581
84 ARG AMP 0.409091 0.788889
85 ATP 0.408759 0.841463
86 ACP 0.408759 0.821429
87 TAT 0.407143 0.811765
88 FA5 0.406667 0.833333
89 AQP 0.405797 0.841463
90 5FA 0.405797 0.841463
91 AR6 0.405797 0.841463
92 APR 0.405797 0.841463
93 FYA 0.405405 0.809524
94 Z5A 0.404762 0.842697
95 SON 0.404412 0.811765
96 5AL 0.404255 0.831325
97 NAX 0.403846 0.806818
98 AD9 0.402878 0.843373
99 A22 0.402778 0.853659
100 NBP 0.402367 0.837209
101 AU1 0.40146 0.865854
102 PO4 PO4 A A A A PO4 0.401361 0.82716
103 TXE 0.401274 0.835294
104 A12 0.4 0.811765
105 AP2 0.4 0.811765
106 LAQ 0.4 0.758242
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5CG1; Ligand: NAD BBN; Similar sites found: 225
This union binding pocket(no: 1) in the query (biounit: 5cg1.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.01603 0.44184 None
2 1NU4 MLA 0.02756 0.43683 None
3 1SS4 CIT 0.02673 0.43403 None
4 1Y1A GSH 0.01427 0.46207 1.0929
5 2UYQ SAM 0.01589 0.44991 1.31148
6 1HDO NAP 0.00001188 0.51446 1.94175
7 5H81 NAP 0.01402 0.41876 1.96721
8 2C5A NAD 0.0003543 0.41712 1.96721
9 2C5A GDC 0.0003543 0.41712 1.96721
10 3MAG 3MA 0.02183 0.4345 2.28013
11 1BXK NAD 0.00002071 0.52347 2.29508
12 1Y1P NMN AMP PO4 0.00008856 0.51651 2.29508
13 4M5P MLA 0.01874 0.43814 2.29508
14 4XDY NAI 0.01631 0.40589 2.29508
15 1V6A TRE 0.0003901 0.48343 2.62295
16 1KYZ SAH 0.01472 0.4295 2.62295
17 2Z9V PXM 0.01015 0.4149 2.62295
18 5LD5 NAD 0.01523 0.41446 2.62295
19 4N49 SAM 0.01978 0.41439 2.62295
20 2V6O FAD 0.00452 0.40844 2.62295
21 4C6F DOR 0.01105 0.40436 2.62295
22 4C6F NCD 0.01105 0.40436 2.62295
23 1Z48 FMN 0.005488 0.40432 2.62295
24 2BH9 NAP 0.005995 0.40288 2.62295
25 1A27 NAP 0.00001576 0.43871 2.76817
26 4J7U NAP 0.00000224 0.43461 2.77778
27 4J7U YTZ 0.00000224 0.43461 2.77778
28 1Z6Z NAP 0.0000005353 0.41634 2.83688
29 4N7C AEF 0.007276 0.43815 2.84091
30 2FR1 NDP 0.000006066 0.53352 2.95082
31 1OMO NAD 0.01038 0.41946 2.95082
32 3U1T MLI 0.02262 0.41432 2.95082
33 1I0Z OXM 0.0428 0.41188 2.95082
34 1E7S NAP 0.0003471 0.41004 2.95082
35 4RDH AMP 0.03214 0.41535 3.125
36 3TKA CTN 0.001665 0.52532 3.27869
37 1E5Q NDP 0.0006368 0.46089 3.27869
38 3F81 STT 0.01932 0.4301 3.27869
39 3LKZ SFG 0.02411 0.41297 3.27869
40 5JJR SAH 0.03554 0.40739 3.27869
41 3B20 NAD 0.02189 0.40482 3.27869
42 2Q1S NAI 0.00166 0.40275 3.27869
43 5XHA FRU FRU 0.01221 0.40258 3.27869
44 3MJE NDP 0.000002585 0.40209 3.27869
45 1KYQ NAD 0.02912 0.41455 3.28467
46 3A4T SFG 0.03076 0.40275 3.28467
47 1U7T NAD 0.0000005667 0.59428 3.44828
48 1U7T TDT 0.000004668 0.50624 3.44828
49 3RJ5 NAD 0.000002089 0.52894 3.54331
50 2Q46 NAP 0.00002351 0.52115 3.55731
51 3WMX NAD 0.00001318 0.54024 3.60656
52 5MPT SAH 0.006473 0.44392 3.60656
53 1M2W NAD 0.02856 0.40187 3.60656
54 4ZFL 4NK 0.02455 0.40736 3.84615
55 1ORR NAD 0.00002236 0.50718 3.93443
56 2Q1W NAD 0.0001182 0.47852 3.93443
57 1WDK NAD 0.01071 0.42147 3.93443
58 2VAR AMP 0.01273 0.40183 3.93443
59 2VAR KDG 0.01124 0.40002 3.93443
60 1ULE GLA GAL NAG 0.03079 0.41333 4
61 1JN2 SFP 0.002574 0.50923 4.21941
62 4JK3 NAD 0.02092 0.40116 4.2471
63 2EXX NAP 0.003983 0.41575 4.24837
64 4HXY NDP 0.000001727 0.55978 4.2623
65 1GZ6 NAI 0.0000155 0.52089 4.2623
66 1RPN NDP 0.00004208 0.48669 4.2623
67 1T0S BML 0.01312 0.43201 4.2623
68 2ZWA SAH 0.01214 0.42167 4.2623
69 2ZYF AKG 0.008529 0.41342 4.2623
70 3ORF NAD 0.000146 0.4878 4.38247
71 1TUV VK3 0.02831 0.42137 4.38596
72 5E8J SAH 0.02458 0.42461 4.54545
73 2C29 NAP 0.0008091 0.42251 4.59016
74 1Z45 NAD 0.0001284 0.41952 4.59016
75 2C29 DQH 0.00119 0.41669 4.59016
76 3P3N AKG 0.0255 0.40658 4.59016
77 1WMA NDP 0.000004735 0.49988 4.71014
78 1WMA AB3 0.000004735 0.49988 4.71014
79 4QTU SAM 0.02808 0.40974 4.80769
80 2EB5 OXL 0.02847 0.40434 4.86891
81 5NUL FMN 0.04549 0.4047 5.07246
82 3S9K CIT 0.009351 0.47276 5.08475
83 2DC1 NAD 0.01197 0.40945 5.08475
84 3EVG SAH 0.01184 0.43102 5.09091
85 2I3G NAP 0.003005 0.42751 5.2459
86 3ZF8 GDP 0.003948 0.42266 5.2459
87 2Y7P SAL 0.004627 0.42974 5.50459
88 1ZBQ NAD 0.00001069 0.52362 5.57377
89 4ZRN NAD 0.00002528 0.50165 5.57377
90 3A4V NAD 0.00002829 0.49324 5.57377
91 3A4V PYR 0.00002829 0.49324 5.57377
92 2VUT NAD 0.005762 0.43982 5.57377
93 3V1Y NAD 0.006472 0.4234 5.57377
94 4ZRN UPG 0.0004026 0.42282 5.57377
95 1R6D DAU 0.00005496 0.45716 5.63798
96 1H0C AOA 0.005077 0.44568 5.90164
97 1N7G GDR 0.0009886 0.40005 5.90164
98 5ULP KB1 0.02396 0.40303 5.97015
99 2QCX PF1 0.01648 0.41039 6.08365
100 3KO8 NAD 0.00002029 0.42541 6.22951
101 3LU1 NAD 0.0000361 0.50955 6.31868
102 2PV7 NAD 0.01557 0.40454 6.37584
103 1BTN I3P 0.0131 0.45838 6.60377
104 4PLG OXM 0.0008408 0.40522 6.88525
105 4PLG NAI 0.0008408 0.40522 6.88525
106 1N5D NDP 0.000000263 0.42893 6.94444
107 1OAA OAA 0.000007346 0.4754 7.33591
108 1EQ2 NAP 0.0003072 0.47103 7.54098
109 1EK6 NAI 0.000273 0.42064 7.54098
110 1EK6 UPG 0.0007045 0.40452 7.54098
111 2AG8 NAP 0.002214 0.40378 7.60456
112 3QDY A2G GAL 0.02397 0.41883 7.69231
113 3QDT A2G GAL 0.03439 0.41089 7.69231
114 3BY8 MLT 0.01322 0.42562 8.4507
115 1JH7 UVC 0.01858 0.40804 8.46561
116 2G5C NAD 0.006651 0.41565 8.8968
117 2PXX SAH 0.04339 0.4005 9.76744
118 5FI3 NAP 0.005853 0.41796 10.084
119 5THY SAH 0.01079 0.42692 10.1639
120 1Y7P RIP 0.02336 0.4194 10.3139
121 2BKA NDP 0.00001266 0.44671 10.3306
122 3KJQ B94 0.01092 0.40052 10.3659
123 4OEV OXL 0.03104 0.43488 10.8197
124 1CER NAD 0.007682 0.42016 10.8197
125 2BD0 NAP 0.0000005104 0.42533 11.8852
126 3O26 NDP 0.00000004901 0.43815 12.1311
127 2Q1A 2KT 0.01515 0.41718 12.1311
128 3RFV NAI 0.00002766 0.43426 12.7341
129 1E3W NAD 0.000000575 0.58403 13.0268
130 1E6W NAD 0.0000004003 0.59054 13.0769
131 3TN7 NJP 0.000004565 0.44866 13.6187
132 2DKN NAI 0.0000004567 0.41252 13.7255
133 2WCI GSH 0.01716 0.4096 14.0741
134 2PK3 A2R 0.0001106 0.5256 15.4098
135 1XSE NDP 0.000001653 0.43441 15.5932
136 1LSS NAD 0.01852 0.41576 15.7143
137 5L4S 6KX 0.0000006602 0.43703 16.0656
138 5L4S NAP 0.0000006602 0.43703 16.0656
139 4NBT NAD 0.0000002515 0.60404 16.6667
140 2V6G NAP 0.00005388 0.49881 17.377
141 2JL1 NAP 0.001233 0.40874 17.4216
142 1GU3 BGC BGC BGC BGC BGC 0.007665 0.4202 17.4497
143 4NBW NAD 0.0000007689 0.40885 17.5097
144 2HK9 ATR 0.006547 0.46304 17.8182
145 1YOA FMN 0.04993 0.42188 18.239
146 3VZS NAP 0.00000193 0.51024 18.2879
147 3VZS CAA 0.00005618 0.42075 18.2879
148 1I2B USQ 0.0002566 0.47121 18.6885
149 1I2B UPG 0.0002566 0.47121 18.6885
150 1I2B NAD 0.0002566 0.47121 18.6885
151 4RJK PYR 0.02086 0.44378 19.3443
152 4EUE NAI 0.00001471 0.51805 20.9836
153 3R51 MMA 0.01746 0.4324 21.875
154 1XG5 NAP 0.0000009358 0.41614 22.2222
155 4K26 NDP 0.000001257 0.56542 22.8261
156 4K26 SFF 0.000005346 0.51053 22.8261
157 1SNY NAP 0.000001447 0.46622 25.0936
158 3GEG NAD 0.0001006 0.41793 25.1012
159 3CH6 311 0.00003666 0.43347 25.1748
160 3CH6 NAP 0.00003666 0.43347 25.1748
161 3WXB NDP 0.0000001407 0.60423 26.1649
162 4K28 NAD 0.01886 0.4054 27.1375
163 4YAG NAI 0.00001962 0.41124 28.0277
164 2ZAT NAP 0.0000004252 0.58946 28.0769
165 2CFC NAD 0.00000231 0.40268 30.4
166 1IY8 NAD 0.000001038 0.41395 32.5843
167 2JAH NDP 0.00000175 0.55955 34.413
168 2GDZ NAD 0.000003457 0.46479 35.206
169 2JAP NDP 0.000001077 0.56815 35.2227
170 3V1U NAD 0.000005767 0.44613 35.4098
171 4QED NAP 0.000001791 0.56359 35.4839
172 1GEG NAD 0.0000006467 0.58192 36.7188
173 4OSP NAP 0.0000004037 0.5954 37.6426
174 1YXM ADE 0.0005701 0.53551 38.2838
175 3H4V DVP 0.00003621 0.4042 38.8889
176 3H4V NAP 0.00004288 0.4002 38.8889
177 1BDB NAD 0.00002266 0.48401 38.9892
178 1G0N PHH 0.000002013 0.48994 39.576
179 1G0N NDP 0.000003008 0.48019 39.576
180 1W73 NAP 0.000000608 0.60927 39.7351
181 3SJU NDP 0.0000002627 0.59316 40.5018
182 4O0L NDP 0.0000002387 0.59486 40.7273
183 1W6U NAP 0.0000003059 0.62264 40.7285
184 5ITV NAI 0.0000003501 0.42459 40.7843
185 2B4Q NAP 0.000001912 0.47221 40.942
186 1GEE NAD 0.0000006392 0.58213 40.9962
187 2BGM NAJ 0.00004755 0.46306 41.0072
188 4KWI NAP 0.000006606 0.4049 41.0646
189 4KWI 1TJ 0.000007292 0.40027 41.0646
190 3A28 NAD 0.0000003205 0.59455 41.0853
191 3U4C NDP 0.00001621 0.44363 41.637
192 1XKQ NDP 0.0000008352 0.56377 41.7857
193 4CQM NAP 0.0000007172 0.58005 41.8033
194 3QWI CUE 0.000003572 0.42753 42.2222
195 3QWI NAP 0.0000007669 0.42044 42.2222
196 3O03 NAP 0.000001446 0.46666 42.268
197 1JA9 NDP 0.000004599 0.50537 42.7007
198 3AY6 NAI 0.000002015 0.53314 42.7509
199 3AY6 BGC 0.00003325 0.45576 42.7509
200 1H5Q NAP 0.0000004841 0.58232 43.0189
201 1XHL NDP 0.0000009378 0.48503 43.0976
202 4FC7 COA 0.000001772 0.43596 43.3213
203 4FC7 NAP 0.000001772 0.43596 43.3213
204 3JQB NAP 0.000003208 0.56212 43.4028
205 4CLO NAP 0.000003266 0.56179 43.4028
206 3JQG NAP 0.000003598 0.56 43.4028
207 5JDC NAP 0.000003217 0.55749 43.4028
208 4CM4 NAP 0.000003561 0.55563 43.4028
209 5JCJ NAP 0.000003848 0.55422 43.4028
210 4CM8 NAP 0.000003901 0.55397 43.4028
211 4CMI NAP 0.000003913 0.55391 43.4028
212 3JQ8 NAP 0.00000451 0.54697 43.4028
213 3JQ7 NAP 0.000007785 0.54568 43.4028
214 3BMN NAP 0.000005326 0.54398 43.4028
215 3BMQ NAP 0.000002918 0.40155 43.4028
216 1VL8 NAP 0.0000003577 0.57837 43.4457
217 1AE1 NAP 0.0000004572 0.42869 43.5897
218 3ICC NAP 0.0000007662 0.4876 43.9216
219 1O5I NAD 0.0001954 0.51372 44.1767
220 2DTX BMA 0.000006452 0.47165 44.697
221 2AG5 NAD 0.0000006962 0.41465 45.5285
222 1Q7B NAP 0.000001478 0.56705 47.1311
223 4FN4 NAD 0.000001272 0.40948 47.2441
224 1PR9 NAP 0.00000366 0.46953 49.5902
225 3D3W NAP 0.0000008766 0.42221 49.5902
Pocket No.: 2; Query (leader) PDB : 5CG1; Ligand: NAD BBN; Similar sites found: 55
This union binding pocket(no: 2) in the query (biounit: 5cg1.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F8C HT1 0.02408 0.40038 None
2 1XX4 BAM 0.03577 0.41353 1.53257
3 1T10 F6P 0.01113 0.4154 1.63934
4 2ZWS PLM 0.009552 0.46048 1.96721
5 1GJW GLC 0.02643 0.40849 1.96721
6 2NVK NAP 0.01301 0.40753 2.29508
7 4M5P 23W 0.03956 0.40534 2.29508
8 1Z44 NPO 0.006429 0.47022 2.62295
9 2IZ1 ATR 0.03036 0.40051 2.62295
10 2JFV FLC 0.005998 0.43314 2.74914
11 2NCD ADP 0.02017 0.40384 2.95082
12 5IN4 GDP 0.005625 0.40816 3.27869
13 5IN4 NAP 0.005972 0.40816 3.27869
14 5IN4 6CK 0.007981 0.40348 3.27869
15 2V57 PRL 0.04087 0.42726 3.60656
16 2QLX RM4 0.01592 0.41909 3.7037
17 1V7R CIT 0.01844 0.43592 3.76344
18 4DN8 BMA 0.03065 0.40032 3.84615
19 4M51 BEZ 0.009438 0.43648 3.93443
20 2VAR KDF 0.009095 0.40096 3.93443
21 1XE7 GUN 0.0328 0.4155 3.94089
22 4F4S EFO 0.01896 0.40044 3.94737
23 4EXO PYR 0.02691 0.41376 4.10959
24 3ZPG 5GP 0.0341 0.41462 4.2623
25 1SC3 MLI 0.03571 0.40758 4.49438
26 4LHM AZZ 0.005157 0.43031 4.59016
27 2XDQ MGX 0.04055 0.41066 4.59016
28 4DYO SD4 0.01521 0.40016 4.59016
29 3UEC ALA ARG TPO LYS 0.02686 0.40815 4.79452
30 3GC8 B45 0.02887 0.40403 4.91803
31 4TSK NDP 0.004636 0.404 4.91803
32 1R6D NAD 0.00002238 0.47882 5.63798
33 2V5E SCR 0.009801 0.45079 5.94059
34 5JE8 NAD 0.01905 0.40261 6.29139
35 1F1V DHY 0.01457 0.40095 6.55738
36 2Q8H TF4 0.01419 0.43447 7.21311
37 4JCA CIT 0.01947 0.43463 7.78443
38 2YLD CMO 0.01233 0.41869 8.66142
39 4JEJ 1GP 0.002576 0.42251 9.42623
40 3RFV 15L 0.0005719 0.40241 12.7341
41 2ZSC BTN 0.004428 0.40901 16.3121
42 5L53 NAP 0.000000591 0.40087 16.3934
43 1W8D NAP 0.0000005092 0.41034 39.7351
44 2WD7 NAP 0.000003171 0.40764 41.791
45 1MXH DHF 0.00005421 0.40113 42.029
46 1MXH NAP 0.00005724 0.40058 42.029
47 5JDI NAP 0.000002326 0.41071 43.4028
48 3JQF NAP 0.000003279 0.41061 43.4028
49 3JQ9 NAP 0.0000035 0.41014 43.4028
50 4CM9 NAP 0.000003796 0.40923 43.4028
51 3JQA NAP 0.000001894 0.40879 43.4028
52 5K6A NAP 0.000004188 0.40849 43.4028
53 4CLR NAP 0.00000298 0.40818 43.4028
54 3BMO NAP 0.000002996 0.40814 43.4028
55 4CME NAP 0.000005072 0.404 43.4028
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