Receptor
PDB id Resolution Class Description Source Keywords
2WYW 1.9 Å EC: 1.3.1.10 HIGH RESOLUTION STRUCTURE OF THERMUS THERMOPHILUS ENOYL- ACYL CARRIER PROTEIN REDUCTASE NAD AND TRICLOSAN-FORM THERMUS THERMOPHILUS OXIDOREDUCTASE FATTY ACID BIOSYNTHESIS OXIDATION REDUCTION
Ref.: HIGH-RESOLUTION STRUCTURES OF THERMUS THERMOPHILUS ACYL CARRIER PROTEIN REDUCTASE IN THE APO FORM, IN WITH NAD(+) AND IN COMPLEX WITH NAD(+) AND TRICLOSA ACTA CRYSTALLOGR.,SECT.F V. 68 1139 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:1260;
B:1259;
C:1259;
D:1259;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
TCL A:1261;
B:1260;
C:1260;
D:1260;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
289.542 C12 H7 Cl3 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WYV 1.86 Å EC: 1.3.1.10 HIGH RESOLUTION STRUCTURE OF THERMUS THERMOPHILUS ENOYL- ACYL CARRIER PROTEIN REDUCTASE NAD-FORM THERMUS THERMOPHILUS OXIDOREDUCTASE FATTY ACID BIOSYNTHESIS OXIDATION REDUCTION
Ref.: HIGH-RESOLUTION STRUCTURES OF THERMUS THERMOPHILUS ACYL CARRIER PROTEIN REDUCTASE IN THE APO FORM, IN WITH NAD(+) AND IN COMPLEX WITH NAD(+) AND TRICLOSA ACTA CRYSTALLOGR.,SECT.F V. 68 1139 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
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; Similar ligands found: 220
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NAD IBO 0.845455 0.933333
3 NHD 0.821429 0.972222
4 NAP 0.811966 0.986111
5 NAJ PYZ 0.803419 0.910256
6 NFD 0.791304 0.946667
7 NXX 0.765766 0.972603
8 DND 0.765766 0.972603
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 AMP NAD 0.696 0.945946
15 NDE 0.689922 0.972603
16 NAJ 0.683333 0.972222
17 NDC 0.679389 0.934211
18 NDO 0.674603 0.958904
19 N01 0.656 0.972222
20 CNA 0.642276 0.972603
21 NBP 0.621212 0.922078
22 NAD BBN 0.609929 0.876543
23 8ID 0.609756 0.922078
24 NAD CJ3 0.601399 0.845238
25 ADP MG 0.579439 0.918919
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BEF ADP 0.574074 0.894737
30 ADP BEF 0.574074 0.894737
31 BA3 0.566038 0.958333
32 NAD NDT 0.565789 0.755319
33 M33 0.564815 0.918919
34 ADP PO3 0.563636 0.957747
35 B4P 0.560748 0.958333
36 AP5 0.560748 0.958333
37 ATP MG 0.558559 0.918919
38 AN2 0.555556 0.918919
39 GAP 0.553571 0.932432
40 OOB 0.551724 0.972222
41 CA0 0.550459 0.932432
42 ATP 0.545455 0.931507
43 ACP 0.545455 0.906667
44 NAD TDB 0.544872 0.70297
45 ADP ALF 0.54386 0.883117
46 ALF ADP 0.54386 0.883117
47 5FA 0.540541 0.931507
48 AQP 0.540541 0.931507
49 APR 0.540541 0.931507
50 AR6 0.540541 0.931507
51 ANP MG 0.53913 0.907895
52 VO4 ADP 0.53913 0.945205
53 ADP VO4 0.53913 0.945205
54 AGS 0.535714 0.883117
55 SAP 0.535714 0.883117
56 AD9 0.535714 0.906667
57 WAQ 0.533333 0.896104
58 ABM 0.53271 0.905405
59 00A 0.529412 0.921053
60 DLL 0.529412 0.972222
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 ACQ 0.526316 0.906667
64 OAD 0.525 0.932432
65 AMP MG 0.523364 0.905405
66 ADX 0.522523 0.839506
67 5AL 0.521739 0.945205
68 A1R 0.521008 0.871795
69 9SN 0.520325 0.909091
70 AMP 0.518868 0.930556
71 A 0.518868 0.930556
72 50T 0.517857 0.893333
73 ATF 0.517241 0.894737
74 DAL AMP 0.516949 0.945205
75 3OD 0.516393 0.932432
76 1ZZ 0.516393 0.851852
77 SON 0.513514 0.92
78 PRX 0.513274 0.881579
79 SRP 0.512821 0.92
80 ADP BMA 0.512397 0.932432
81 3UK 0.512397 0.958904
82 MYR AMP 0.512195 0.851852
83 NAJ PZO 0.510949 0.909091
84 NMN 0.509434 0.875
85 AMP DBH 0.507937 0.906667
86 A22 0.504202 0.945205
87 FA5 0.504 0.945946
88 ATP A A A 0.504 0.971831
89 TYR AMP 0.5 0.945946
90 8QN 0.5 0.945205
91 NAX 0.496183 0.886076
92 PR8 0.495935 0.8625
93 PAJ 0.495868 0.873418
94 4AD 0.495868 0.933333
95 AMO 0.495868 0.92
96 ADQ 0.495868 0.932432
97 A12 0.495495 0.894737
98 AP2 0.495495 0.894737
99 ALF ADP 3PG 0.492424 0.873418
100 LA8 ALF 3PG 0.492424 0.873418
101 AHZ 0.492308 0.851852
102 YAP 0.492063 0.933333
103 FYA 0.491935 0.918919
104 AHX 0.491803 0.884615
105 4UU 0.488372 0.933333
106 5SV 0.487603 0.8375
107 TAT 0.487179 0.894737
108 APC 0.486957 0.894737
109 SRA 0.486239 0.881579
110 NAI 0.484848 0.921053
111 6V0 0.484848 0.909091
112 GTA 0.484615 0.898734
113 A A 0.483871 0.958333
114 LAD 0.483871 0.873418
115 AU1 0.482456 0.906667
116 TXE 0.481203 0.921053
117 AF3 ADP 3PG 0.481203 0.873418
118 OMR 0.481203 0.841463
119 LAQ 0.480916 0.851852
120 G3A 0.48062 0.909091
121 TXA 0.48 0.92
122 NB8 0.48 0.884615
123 ME8 0.48 0.851852
124 BIS 0.48 0.871795
125 PTJ 0.48 0.884615
126 139 0.477941 0.886076
127 LPA AMP 0.477273 0.851852
128 AR6 AR6 0.476923 0.958333
129 G5P 0.476923 0.909091
130 AFH 0.476923 0.873418
131 25L 0.47619 0.945205
132 25A 0.47541 0.958333
133 DZD 0.47482 0.897436
134 TXD 0.473684 0.921053
135 4UV 0.472868 0.933333
136 TYM 0.470149 0.945946
137 ADV 0.470085 0.894737
138 RBY 0.470085 0.894737
139 ARG AMP 0.469697 0.841463
140 4TA 0.467626 0.864198
141 48N 0.466165 0.884615
142 XAH 0.465116 0.851852
143 4UW 0.462687 0.897436
144 M24 0.461538 0.886076
145 IOT 0.459854 0.821429
146 T5A 0.456522 0.853659
147 EAD 0.455782 0.886076
148 MAP 0.455285 0.883117
149 BT5 0.453901 0.821429
150 A4P 0.452555 0.833333
151 UP5 0.451852 0.933333
152 PAP 0.445378 0.917808
153 AP0 0.445255 0.884615
154 4TC 0.445255 0.909091
155 YLP 0.444444 0.831325
156 P1H 0.443709 0.864198
157 AOC 0.442478 0.810811
158 Z5A 0.439189 0.833333
159 2A5 0.436975 0.857143
160 G A A A 0.43662 0.909091
161 COD 0.43662 0.802326
162 ADJ 0.435714 0.841463
163 YLC 0.434783 0.851852
164 YLB 0.434783 0.831325
165 U A G G 0.433566 0.921053
166 ATR 0.433333 0.90411
167 7MD 0.432836 0.851852
168 G5A 0.429752 0.790698
169 PO4 PO4 A A A A PO4 0.429688 0.943662
170 TAD 0.42963 0.873418
171 5AS 0.42735 0.770115
172 BTX 0.426573 0.831325
173 YLA 0.425532 0.831325
174 DSZ 0.425197 0.790698
175 NCN 0.424779 0.805556
176 UPA 0.42446 0.921053
177 VMS 0.424 0.8
178 54H 0.424 0.8
179 N0B 0.422819 0.853659
180 6AD 0.422764 0.85
181 AYB 0.422535 0.821429
182 7D3 0.422414 0.844156
183 YLY 0.421769 0.821429
184 TSB 0.420635 0.809524
185 ODP 0.41958 0.922078
186 AV2 0.419355 0.855263
187 FB0 0.419355 0.775281
188 A5A 0.419355 0.819277
189 NNR 0.419048 0.739726
190 A A A 0.418605 0.918919
191 LEU LMS 0.418605 0.793103
192 649 0.417266 0.775281
193 NMN AMP PO4 0.416667 0.933333
194 SSA 0.416 0.790698
195 P5A 0.415385 0.755556
196 LSS 0.414062 0.772727
197 A2R 0.412698 0.918919
198 52H 0.412698 0.790698
199 JB6 0.412214 0.896104
200 5N5 0.411215 0.783784
201 YSA 0.410448 0.811765
202 5CA 0.409449 0.790698
203 53H 0.409449 0.790698
204 ITT 0.408333 0.878378
205 7D4 0.408333 0.844156
206 NA7 0.407692 0.894737
207 5CD 0.407407 0.794521
208 0WD 0.406897 0.909091
209 A3P 0.40678 0.930556
210 AVV 0.40625 0.860759
211 RAB 0.40566 0.808219
212 ADN 0.40566 0.808219
213 XYA 0.40566 0.808219
214 FDA 0.405063 0.823529
215 GSU 0.40458 0.790698
216 7MC 0.404255 0.831325
217 NSS 0.403101 0.811765
218 6FA 0.402516 0.853659
219 NVA LMS 0.4 0.793103
220 PPS 0.4 0.817073
Ligand no: 2; Ligand: TCL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 TCL 1 1
2 FT3 0.666667 0.758621
3 FT2 0.652174 0.88
4 FT1 0.652174 0.916667
5 FB4 0.555556 0.709677
6 JPM 0.555556 0.88
7 JPJ 0.545455 0.88
8 JPA 0.535714 0.88
9 JPL 0.526316 0.758621
10 8PC 0.517241 0.6875
11 DCN 0.511111 1
12 JPN 0.508475 0.846154
13 CH8 0.489362 1
14 J47 0.454545 0.814815
15 43F 0.418182 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WYV; Ligand: NAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wyv.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WYV; Ligand: NAD; Similar sites found: 237
This union binding pocket(no: 2) in the query (biounit: 2wyv.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2EXX NAP 0.001636 0.41736 0.766284
2 1A5Z NAD 0.005056 0.41237 0.766284
3 1ORR NAD 0.00001216 0.49733 1.14943
4 2UYQ SAM 0.006594 0.4506 1.14943
5 1LTH NAD 0.004941 0.4069 1.14943
6 1ZBQ NAD 0.00004691 0.46019 1.53257
7 2PK3 A2R 0.0001023 0.42412 1.53257
8 1E7S NAP 0.000001264 0.53301 1.91571
9 3WMX NAD 0.000003757 0.52498 1.91571
10 1Z45 NAD 0.00002517 0.48027 1.91571
11 2BD0 NAP 0.000003108 0.50339 2.04918
12 2PZM NAD 0.00003242 0.49488 2.29885
13 2PZM UDP 0.00003242 0.49488 2.29885
14 1BXK NAD 0.00001048 0.49009 2.29885
15 3RFV NAI 0.00005939 0.47363 2.29885
16 3RFV 15L 0.004125 0.40456 2.29885
17 4USS GSH 0.04021 0.40378 2.29885
18 1N7G NDP 0.00002838 0.51983 2.68199
19 2V6G NAP 0.000005917 0.50576 2.68199
20 1N7G GDR 0.00004262 0.50197 2.68199
21 1WVG APR 0.0001607 0.4369 2.68199
22 1Y8Q ATP 0.004664 0.40793 2.68199
23 4U7W NDP 0.000003636 0.50496 3.06513
24 3KO8 NAD 0.000004292 0.49771 3.06513
25 4GK9 MAN BMA MAN MAN MAN 0.0424 0.41829 3.06513
26 1I2B NAD 0.00004493 0.50006 3.44828
27 3A4V PYR 0.000005403 0.4731 3.44828
28 3A4V NAD 0.000005403 0.4731 3.44828
29 1KEW TYD 0.000195 0.47026 3.44828
30 1KEW NAD 0.0003108 0.46304 3.44828
31 1RZM E4P 0.01829 0.42789 3.44828
32 2PCU ASP 0.02307 0.41259 3.44828
33 3CIF NAD 0.0025 0.40224 3.44828
34 2HMT NAI 0.0001757 0.42258 3.47222
35 1GY8 NAD 0.000008716 0.49164 3.83142
36 4GLL NAD 0.00001835 0.48887 3.83142
37 3B1F NAD 0.00322 0.42072 3.83142
38 2IZ1 ATR 0.02251 0.41735 3.83142
39 4II2 ATP 0.007464 0.40813 3.83142
40 1HDO NAP 0.000001211 0.50384 3.8835
41 2VDV SAM 0.01214 0.4151 4.06504
42 4TQG NDP 0.000001211 0.52572 4.21456
43 1EK6 UPG 0.0000144 0.52125 4.21456
44 4HXY NDP 0.000002385 0.52068 4.21456
45 1EK6 NAI 0.00001408 0.51959 4.21456
46 4ZRN NAD 0.000002469 0.4939 4.21456
47 1SB8 UD2 0.00006293 0.49213 4.21456
48 1SB8 NAD 0.000124 0.47615 4.21456
49 2C29 NAP 0.00008378 0.46415 4.21456
50 1Y1P NMN AMP PO4 0.00001452 0.46359 4.21456
51 1GZ6 NAI 0.00007609 0.45734 4.21456
52 4ZRN UPG 0.00001336 0.41332 4.21456
53 3GGO ENO 0.00573 0.40386 4.21456
54 3GGO NAI 0.00573 0.40386 4.21456
55 5UAV TFB 0.00483 0.40159 4.21456
56 5UAV NDP 0.00483 0.40159 4.21456
57 1OAA OAA 0.000000458 0.47626 4.2471
58 1TE2 PGA 0.01273 0.43285 4.42478
59 4NS0 PIO 0.02223 0.4217 4.51128
60 3WXB NDP 0.000001717 0.51799 4.5977
61 2Q1W NAD 0.00002657 0.46868 4.5977
62 1VL0 NAI 0.00002825 0.46433 4.5977
63 5F5N NAD 0.00006258 0.45644 4.5977
64 3R4S SLB 0.004331 0.45104 4.5977
65 4RDH AMP 0.001843 0.45018 4.5977
66 3LE7 ADE 0.02381 0.41812 4.5977
67 4PVD NDP 0.00006184 0.45521 4.98084
68 4BCQ TJF 0.01035 0.42638 4.98084
69 3TDC 0EU 0.02255 0.41433 4.98084
70 3OFK SAH 0.0108 0.41049 5.09259
71 3ABI NAD 0.0004831 0.43199 5.36398
72 2FR1 NDP 0.000007339 0.48961 5.55556
73 5IN4 GDP 0.0001657 0.52151 5.74713
74 5IN4 NAP 0.0001751 0.52151 5.74713
75 5IN4 6CK 0.0001734 0.52134 5.74713
76 2YY7 NAD 0.000008136 0.50053 6.13027
77 1EQ2 NAP 0.0002462 0.443 6.13027
78 4R1S NAP 0.00002042 0.49587 6.51341
79 1RKX NAD 0.00002915 0.47285 6.51341
80 1RPN NDP 0.00001879 0.45686 6.51341
81 5JJR SAH 0.01394 0.40219 6.51341
82 3MJE NDP 0.00001239 0.49185 6.89655
83 3LU1 NAD 0.00002454 0.48068 6.89655
84 4NEC SAH 0.01939 0.40523 6.89655
85 2WMO GTP 0.007319 0.42572 7.27969
86 1CER NAD 0.002733 0.41165 7.55287
87 2Q1S NAI 0.0001162 0.47291 7.66284
88 2BKA NDP 0.0000448 0.46723 7.85124
89 5JAQ NAI 0.00007559 0.47541 8.04598
90 2HJR APR 0.0009334 0.44007 8.04598
91 3O26 NDP 0.0000005874 0.54167 8.81226
92 4J1Q NDP 0.00002112 0.47649 8.81226
93 2Q46 NAP 0.000004915 0.51127 9.09091
94 5E8J SAH 0.007937 0.42402 9.09091
95 4J7U NAP 0.000001708 0.54415 9.1954
96 4J7U YTZ 0.000001708 0.54415 9.1954
97 1Z6Z NAP 0.000002047 0.52127 9.1954
98 5L53 NAP 0.000008066 0.4714 9.1954
99 3BAZ NAP 0.005443 0.40243 9.57854
100 3ORF NAD 0.0001591 0.4535 9.96016
101 2X6T NAP 0.0001572 0.45034 10.084
102 5MSO NAP 0.000003595 0.50098 10.3448
103 4PIV NDP 0.00001577 0.48966 10.3448
104 1E5Q NDP 0.0009247 0.42425 10.3448
105 5L4L 7OX 0.002468 0.41402 10.3448
106 5L4L NAP 0.0008044 0.41147 10.3448
107 2F1K NAP 0.004744 0.40215 10.3448
108 1R6D NAD 0.0001981 0.47285 10.728
109 1R6D DAU 0.0002642 0.46683 10.728
110 2XYQ SAH 0.006763 0.41645 10.728
111 1LDM NAD 0.002659 0.4041 11.1111
112 1UXG NAD 0.003378 0.40981 11.4943
113 9LDT NAD 0.003456 0.40114 12.2605
114 1WMA AB3 0.00001473 0.50846 13.0268
115 1WMA NDP 0.00001473 0.50846 13.0268
116 2GCG DGY 0.04636 0.40752 13.0268
117 2GKS ADP 0.005636 0.41344 14.1762
118 1A27 NAP 0.000004706 0.50767 14.5594
119 3HB5 NAP 0.000000907 0.45084 14.5594
120 3V1Y NAD 0.002917 0.41053 15.3257
121 4NBW NAD 0.000003562 0.50512 16.7315
122 5L4S 6KX 0.000003457 0.52475 16.8582
123 5L4S NAP 0.000003457 0.52475 16.8582
124 3RJ5 NAD 0.00002166 0.44801 17.3228
125 1FK8 NAD 0.000004031 0.52862 17.5097
126 2DKN NAI 0.000003865 0.51527 17.6471
127 1P77 ATR 0.03442 0.40743 18.3908
128 4EUE NAI 0.0000076 0.50341 18.7739
129 1LJ8 NAD 0.00915 0.40136 19.1571
130 1M2W NAD 0.008236 0.40049 19.1571
131 3GEG NAD 0.000004908 0.49815 25.5061
132 1SNY NAP 0.0000004667 0.53187 26.0536
133 4XQC 13D 0.005254 0.40816 26.4368
134 4XQC NAD 0.005772 0.40562 26.4368
135 4K26 NDP 0.000001225 0.52319 29.5019
136 4YAG NAI 0.00002604 0.49741 29.5019
137 4K26 SFF 0.000001624 0.47653 29.5019
138 1XSE NDP 0.0000005177 0.56159 29.8851
139 5GT9 NAP 0.00001645 0.48897 29.8851
140 1BDB NAD 0.00001084 0.47846 30.6513
141 2GDZ NAD 0.000002945 0.51533 31.8008
142 3ZV6 NAD 0.00001193 0.44283 32.1839
143 3ZV6 4HB 0.00001288 0.43818 32.1839
144 3RKR NAP 0.00002539 0.55809 32.9502
145 2JAH NDP 0.00001555 0.4899 33.1984
146 1N5D NDP 0.00000165 0.51876 34.0996
147 2JAP NDP 0.000008454 0.49232 34.413
148 4QED NAP 0.000007516 0.50002 34.6774
149 3TN7 NJP 0.00001717 0.48827 35.0195
150 3CH6 NAP 0.000002994 0.55434 35.249
151 3CH6 311 0.000002994 0.55434 35.249
152 1U7T NAD 0.000003086 0.5236 36.0153
153 1U7T TDT 0.000003489 0.46008 36.0153
154 1E6W NAD 0.000001423 0.52721 36.1538
155 2AG5 NAD 0.000003185 0.51404 36.1789
156 1W73 NAP 0.0000001587 0.59129 37.7483
157 1W8D NAP 0.0000003267 0.57842 37.7483
158 4O0L NDP 0.00000618 0.49769 38.5455
159 2DTX BMA 0.000001132 0.54674 38.6973
160 2BGM NAJ 0.0000007207 0.52591 38.6973
161 1IY8 NAD 0.000004713 0.50217 38.6973
162 1W6U NAP 0.0000001194 0.542 38.7417
163 1XG5 NAP 0.000004287 0.5034 39.0805
164 3VZS NAP 0.0000008076 0.46701 39.2996
165 3SJU NDP 0.000002671 0.51104 40.9962
166 2CFC NAD 0.000008148 0.50288 41.2
167 1UAY ADN 0.0028 0.44586 41.3223
168 4FC7 COA 0.0000005253 0.56438 41.3793
169 4FC7 NAP 0.0000005253 0.56438 41.3793
170 1E3W NAD 0.000002512 0.51793 41.3793
171 1H5Q NAP 0.000003991 0.50495 41.5094
172 1GEE NAD 0.0000007562 0.53754 41.7625
173 3U4C NDP 0.0003067 0.43731 41.7625
174 3A28 NAD 0.000004432 0.50865 41.8605
175 2B4Q NAP 0.000001759 0.52374 42.1456
176 3AY6 NAI 0.000003246 0.4775 42.1456
177 3AY6 BGC 0.00001154 0.41747 42.1456
178 4FN4 NAD 0.000006464 0.50248 42.5197
179 3V1U NAD 0.000001006 0.51663 42.5287
180 2RH4 EMO 0.000007747 0.43681 42.5287
181 5ITV NAI 0.000001085 0.5336 42.7451
182 1ZK4 NAP 0.000003262 0.52414 43.0279
183 2ZAT NAP 0.000001253 0.52928 43.0769
184 3ICC NAP 0.0000004983 0.53161 43.1373
185 4OSP NAP 0.0000003423 0.54626 43.6782
186 1YXM ADE 0.0001745 0.5366 43.6782
187 3JQA NAP 0.000005482 0.51389 43.6782
188 3JQG NAP 0.00000704 0.50967 43.6782
189 3JQB NAP 0.000007705 0.50814 43.6782
190 4CM4 NAP 0.000007466 0.50433 43.6782
191 3BMO NAP 0.000007992 0.5032 43.6782
192 4CM8 NAP 0.00000873 0.50173 43.6782
193 5JCJ NAP 0.00000951 0.50031 43.6782
194 3BMQ NAP 0.000007941 0.49912 43.6782
195 4CM9 NAP 0.000008118 0.49876 43.6782
196 4CMI NAP 0.00001072 0.49832 43.6782
197 3JQ7 NAP 0.00001407 0.49796 43.6782
198 3JQ9 NAP 0.0000086 0.49782 43.6782
199 5JDI NAP 0.000007064 0.4974 43.6782
200 4CLO NAP 0.000006208 0.4958 43.6782
201 2WD7 NAP 0.000007974 0.49557 43.6782
202 5JDC NAP 0.000008109 0.49538 43.6782
203 3JQF NAP 0.00001031 0.49484 43.6782
204 3JQ8 NAP 0.00001035 0.49478 43.6782
205 4CLR NAP 0.000008582 0.49444 43.6782
206 3BMN NAP 0.0000108 0.49409 43.6782
207 5K6A NAP 0.00001203 0.49233 43.6782
208 4CME NAP 0.000009855 0.49172 43.6782
209 4CM4 4NR 0.02284 0.41741 43.6782
210 1UZN NAP 0.00006457 0.41834 43.7247
211 1O5I NAD 0.0006043 0.40351 43.7751
212 1JA9 NDP 0.000006323 0.50644 43.7956
213 3H4V DVP 0.00001161 0.51128 44.0613
214 3H4V NAP 0.00001294 0.50809 44.0613
215 5EPO NAP 0.00002213 0.48237 44.0613
216 4CQM NAP 0.000002472 0.51819 44.2623
217 3O03 NAP 0.0000001659 0.54891 44.4444
218 1G0N NDP 0.000009412 0.50934 44.8276
219 1G0N PHH 0.00001309 0.50791 44.8276
220 1AE1 NAP 0.0000009639 0.53933 45.2107
221 1Q7B NAP 0.000001313 0.52852 45.4918
222 1MXH NAP 0.00001332 0.50347 45.5939
223 1MXH DHF 0.00001412 0.50248 45.5939
224 1GEG NAD 0.000006069 0.50351 45.7031
225 1NNU NAD 0.000000001574 0.42473 46.6667
226 1NNU TCT 0.000000001664 0.42189 46.6667
227 1PR9 NAP 0.000000981 0.53904 46.7213
228 3D3W NAP 0.000001362 0.5336 46.7213
229 1V35 NAI 0.00000000007607 0.59047 46.7433
230 4KWI NAP 0.0000004303 0.49012 46.7433
231 4KWI 1TJ 0.0000004712 0.48432 46.7433
232 1XKQ NDP 0.000004096 0.51536 47.5096
233 1VL8 NAP 0.0000006538 0.52077 47.8927
234 3QWI CUE 0.00001562 0.50488 48.2759
235 3QWI NAP 0.000006953 0.50488 48.2759
236 1XHL NDP 0.00000446 0.5122 48.659
237 4NBT NAD 0.000001603 0.52989 49.1667
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