Receptor
PDB id Resolution Class Description Source Keywords
2ab6 2.5 Å EC: 2.5.1.18 HUMAN GLUTATHIONE S-TRANSFERASE M2-2 (E.C.2.5.1.18) COMPLEXE METHYLGLUTATHIONE HOMO SAPIENS TRANSFERASE S-METHYLGLUTATHIONE CONJUGATION DETOXIFICATIO
Ref.: STRUCTURAL PERTURBATIONS IN THE ACTIVE SITE OF HUMA GLUTATHIONE-S-TRANSFERASE M2-2 UPON LIGAND BINDING TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSM A:1218;
B:2218;
C:3218;
D:4218;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
321.35 C11 H19 N3 O6 S CSC[C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C4J 1.35 Å EC: 2.5.1.18 HUMAN GLUTATHIONE-S-TRANSFERASE M2-2 T210S MUTANT IN COMPLEX GLUTATHIONE-STYRENE OXIDE CONJUGATE HOMO SAPIENS GLUTATHIONE GLUTATHIONE TRANSFERASE TRANSFERASE M2-2 MULFAMILY
Ref.: ALTERNATIVE MUTATIONS OF A POSITIVELY SELECTED RESI ELICIT GAIN OR LOSS OF FUNCTIONALITIES IN ENZYME EV PROC.NATL.ACAD.SCI.USA V. 103 4876 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
3 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
5 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
6 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 (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 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
20 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
21 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
22 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
23 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 3GSS Ki = 1.5 uM GSH EAA n/a n/a
26 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
27 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
29 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
30 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
32 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
34 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
35 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
38 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6LLX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 5J41 Ki = 199 uM 3LF GSH n/a n/a
41 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
43 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
44 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
45 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
47 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
51 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
52 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
53 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 (2D)
Ligand no: 1; Ligand: GSM; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 GSM 1 1
2 GS8 0.763636 0.75
3 GDS 0.763636 0.782609
4 AHE 0.736842 0.880952
5 HGD 0.724138 0.782609
6 GSH 0.690909 0.878049
7 TGG 0.666667 0.837209
8 0HH 0.623188 0.847826
9 GTS 0.616667 0.6
10 GSF 0.606557 0.654545
11 GSB 0.6 0.860465
12 GSO 0.591549 0.840909
13 BOB 0.578947 0.77551
14 GBI 0.573333 0.770833
15 ESG 0.565789 0.616667
16 L9X 0.565789 0.616667
17 GTB 0.56 0.627119
18 BWS 0.559322 0.853659
19 1R4 0.558442 0.616667
20 P9H 0.552632 0.8
21 48T 0.544304 0.787234
22 HGS 0.532258 0.818182
23 GPR 0.531646 0.679245
24 GPS 0.531646 0.679245
25 HCG 0.52381 0.857143
26 GVX 0.518519 0.75
27 TS4 0.493506 0.755102
28 GTX 0.493151 0.829787
29 KSN 0.482759 0.731707
30 LZ6 0.477273 0.685185
31 3GC 0.473684 0.804878
32 TS5 0.454545 0.822222
33 GAZ 0.448276 0.703704
34 LTX 0.447917 0.77551
35 GBX 0.44 0.654545
36 GCG 0.434211 0.804348
37 0HG 0.43038 0.755102
38 GSN 0.422535 0.660377
39 WT4 0.410959 0.928571
40 KGT 0.4 0.813953
41 MEQ 0.4 0.690476
Similar Ligands (3D)
Ligand no: 1; Ligand: GSM; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C4J; Ligand: GSO; 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: 2c4j.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2c4j.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 46.5347
2 6N69 GSH 46.5347
Pocket No.: 3; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2c4j.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 46.5347
2 6N69 GSH 46.5347
Pocket No.: 4; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 2c4j.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6N69 GSH 46.5347
2 6N69 GSH 46.5347
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