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 GLUTATHIONE S-TRANSFERASE AS REVEALED BY X-RAY C RYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH THE DI ASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9, 10- DIH YDROPHENANT RATTUS RATTUS GLUTATHIONE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE. BIOCH
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...
View in 3D viewer
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 GLUTATHIONE S-TRANSFERASE AS REVEALED BY X-RAY C RYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH THE DI ASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9, 10- DIH YDROPHENANT RATTUS RATTUS GLUTATHIONE TRANSFERASE
Ref.: STRUCTURE AND FUNCTION OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE. BIOCH
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 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 35 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 (83)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
36 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
37 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 5J41 Ki = 199 uM 3LF GSH n/a n/a
42 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
44 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
45 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
46 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
47 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
51 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
55 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
56 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
57 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
60 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
61 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
62 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
63 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
64 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
65 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
66 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
67 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
68 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
69 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
71 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
73 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
74 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
75 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
77 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
78 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
79 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
80 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
81 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
82 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
83 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 L9X 0.494737 0.65625
12 ESG 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: 26
This union binding pocket(no: 1) in the query (biounit: 3gst.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.002345 0.49007 None
2 1NF8 BOG 0.04353 0.40798 3.86473
3 3L6C MLI 0.02067 0.41603 4.14747
4 5DCH 1YO 0.01576 0.42421 4.6875
5 3L4N GSH 0.01832 0.4173 5.51181
6 4MGA 27L 0.005065 0.45598 5.52995
7 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.0254 0.4109 5.52995
8 3KP6 SAL 0.03482 0.41133 5.96026
9 1AUA BOG 0.03433 0.40251 5.99078
10 1OW4 2AN 0.01664 0.40684 6.20155
11 5F06 GSH 0.008545 0.42513 7.40741
12 2JAC GSH 0.01267 0.42427 8.18182
13 4CFT H4B 0.03535 0.4014 8.29493
14 4TR1 GSH 0.03849 0.40138 8.69565
15 5OCA 9QZ 0.004516 0.47636 8.75576
16 1TV5 N8E 0.03077 0.41188 10.5991
17 1JGS SAL 0.02586 0.42114 12.3188
18 5KQA GSH 0.008263 0.43465 12.8788
19 3R9V DXC 0.01041 0.43288 22.5806
20 2YCD GTB 0.004807 0.43309 29.0323
21 3W8S GSH 0.000001201 0.43798 38.3495
22 2ON5 GSH 0.0000007209 0.6471 41.7476
23 2VCX D26 0.00001633 0.53164 42.7136
24 2VCX GSH 0.00001633 0.53164 42.7136
25 5H5L GSH 0.000008991 0.57298 43.0693
26 1PD2 GSH 0.000000588 0.43548 45.7286
Pocket No.: 2; Query (leader) PDB : 3GST; Ligand: GPR; 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: 3gst.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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