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Receptor
PDB id Resolution Class Description Source Keywords
3GST 1.9 Å EC: 2.5.1.18 STRUCTURE OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUT TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS C OMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-H10 -DIHYDROPHENANTHRENE RATTUS RATTUS GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF THE XENOBIOTIC SUBSTRATE SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHR BIOCHEMISTRY
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GPR A:223;
B:220;
Valid;
Valid;
none;
none;
Ki = 0.19 uM
501.552 C24 H27 N3 O7 S c1ccc...
SO4 A:218;
A:219;
A:220;
A:221;
A:222;
B:218;
B:219;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GST 1.9 Å EC: 2.5.1.18 STRUCTURE OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUT TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS C OMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-H10 -DIHYDROPHENANTHRENE RATTUS RATTUS GLUTATHIONE TRANSFERASE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF THE XENOBIOTIC SUBSTRATE SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHR BIOCHEMISTRY
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
3 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
4 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
6 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
7 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
8 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
9 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
11 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
12 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
13 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
2 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
7 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
8 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
11 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
12 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
13 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
14 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
15 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
16 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
17 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
18 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
19 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
20 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
22 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (76)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
19 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 3GSS Ki = 1.5 uM GSH EAA n/a n/a
22 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
25 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
28 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
30 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
31 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 5J41 Ki = 199 uM 3LF GSH n/a n/a
36 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
38 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
41 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
49 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
51 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
52 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
53 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
55 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
56 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
57 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
60 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
62 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
63 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
64 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
65 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
66 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
67 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
68 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
69 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
71 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
73 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
75 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GPR; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GPS 1 1
2 GPR 1 1
3 GDS 0.558442 0.654545
4 GSO 0.545455 0.8
5 GS8 0.538462 0.631579
6 HGD 0.5375 0.654545
7 GSB 0.534091 0.78
8 GSM 0.531646 0.679245
9 GTD 0.526882 0.61194
10 AHE 0.525 0.692308
11 ESG 0.494737 0.65625
12 L9X 0.494737 0.65625
13 GBX 0.491071 0.960784
14 GVX 0.489796 0.754717
15 TGG 0.488372 0.72549
16 GBI 0.484211 0.740741
17 48T 0.479592 0.823529
18 GDN 0.474227 0.666667
19 GTB 0.473684 0.615385
20 GSH 0.468354 0.72
21 GIP 0.459184 0.61194
22 1R4 0.459184 0.630769
23 GBP 0.454545 0.61194
24 0HH 0.451613 0.62069
25 GNB 0.436893 0.61194
26 LZ6 0.416667 0.666667
27 BOB 0.415842 0.655172
28 TS4 0.408163 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GST; Ligand: GPR; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 3gst.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 3N5O GSH None
4 4CME KTZ None
5 3C8E GSH 1.38249
6 5YJ0 EF2 1.8018
7 6CB2 OLC 1.84332
8 5EEH P9P 2.30415
9 1VR0 3SL 2.30415
10 3H4V DVP 2.30415
11 3O01 DXC 2.76498
12 6EGU 43Y 2.76498
13 2W9S TOP 3.10559
14 3HP9 CF1 3.22581
15 3WD6 GSH 3.22581
16 3AQT RCO 3.22581
17 4QO5 NAG 3.22581
18 1Q7E MET 3.22581
19 1HBK MYR 3.37079
20 1U25 IHS 3.68664
21 1NF8 BOG 3.86473
22 4O4Z N2O 3.8961
23 5LX9 OLB 4.14747
24 4I90 CHT 4.14747
25 4URX FK1 4.14747
26 3L6C MLI 4.14747
27 1T0S BML 4.60829
28 4UMJ BFQ 4.60829
29 5VRH OLB 4.60829
30 4G10 GSH 4.60829
31 5DCH 1YO 4.6875
32 5C1M 4VO 5.06757
33 4XT0 GSH 5.06912
34 5J3R GSH 5.06912
35 2J83 BAT 5.06912
36 6FS8 E4Z 5.36585
37 3L4N GSH 5.51181
38 4MGA 27L 5.52995
39 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 5.52995
40 4MG9 27K 5.52995
41 4TV1 36M 5.52995
42 1DTL BEP 5.59006
43 6BJO DUY 5.6
44 3KP6 SAL 5.96026
45 1AUA BOG 5.99078
46 1OW4 2AN 6.20155
47 5UV1 0FV 6.45161
48 6BVM EBV 7.18563
49 6BVK EAV 7.18563
50 6BVJ EAS 7.18563
51 6BVI EC4 7.18563
52 6BVL EBY 7.18563
53 6CGN DA 7.37327
54 6F68 4EU 7.37327
55 5KOD IAC 7.37327
56 6F68 GSH 7.37327
57 2WCI GSH 7.40741
58 3WYW GSH 7.40741
59 5F06 GSH 7.40741
60 2JAC GSH 8.18182
61 4CFT H4B 8.29493
62 5TVI MYR 8.69565
63 4TR1 GSH 8.69565
64 5X80 SAL 8.75
65 5OCA 9QZ 8.75576
66 5F05 GSH 8.96226
67 1TV5 N8E 10.5991
68 4AGS GSH 10.5991
69 2WUL GSH 11.8644
70 1K0D GSH 11.9816
71 4G19 GSH 11.9816
72 4EKQ NPO 12.2995
73 1JGS SAL 12.3188
74 4K10 NI9 12.4424
75 5KQA GSH 12.8788
76 5FHI GSH 12.9032
77 5MWE TCE 14.2857
78 5CX6 CDP 14.7465
79 3RHC GSH 17.6991
80 4OGQ 7PH 19.3548
81 4OGQ 1O2 19.3548
82 5Z84 CHD 22.0339
83 5ZCO CHD 22.0339
84 5W97 CHD 22.0339
85 3R9V DXC 22.5806
86 1RV1 IMZ 23.5294
87 4PNG GSF 26.7281
88 2YCD GTB 29.0323
89 2Y69 CHD 30
90 5ECP GSH 36.8664
91 3W8S GSH 38.3495
92 2ON5 GSH 41.7476
93 5YWX GSH 42.9293
94 5YWX 93C 42.9293
95 5H5L GSH 43.0693
96 1PD2 GSH 45.7286
Pocket No.: 2; Query (leader) PDB : 3GST; Ligand: GPR; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3gst.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5YIZ EF2 1.8018
2 5YJ1 6EL 1.8018
3 1VEM GLC GLC 4.60829
4 4RW3 TDA 4.60829
5 5NM7 GLY 4.88722
6 4MRP GSH 5.06912
7 5FPN KYD 5.52995
8 1CZA ADP 5.52995
9 5BU2 RIB 5.99078
10 3GXO MQA 6.91244
11 2BCG GER 10.1382
12 1K2V DEF 10.1382
13 3G58 988 10.1382
14 2V0U FMN 10.274
15 1MT1 AG2 10.6195
16 1XZ3 ICF 11.4943
17 5LWY OLB 12.1495
18 2V6K TGG 19.6262
19 4ZBA GDS 20.2765
20 2XRH NIO 23
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