Receptor
PDB id Resolution Class Description Source Keywords
1B4P 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZYMES M1-2 RATTUS NORVEGICUS CHIMERIC GST TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZY AND M2-1 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GPS A:218;
A:219;
Valid;
Valid;
none;
none;
submit data
501.552 C24 H27 N3 O7 S c1ccc...
SO4 A:221;
A:222;
A:223;
Invalid;
Invalid;
Invalid;
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
1B4P 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZYMES M1-2 RATTUS NORVEGICUS CHIMERIC GST TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZY AND M2-1 TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1B4P - 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: GPS; 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 : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1b4p.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1b4p.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1b4p.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b4p.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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