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) COMPLEXED WITH S-METHYLGLUTATHIONE HOMO SAPIENS TRANSFERASE S-METHYLGLUTATHIONE CONJUGATION DETOXIFICATION
Ref.: STRUCTURAL PERTURBATIONS IN THE ACTIVE SITE OF HUMAN 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...
View in 3D viewer
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 WITH GLUTATHIONE-STYRENE OXIDE CONJUGATE HOMO SAPIENS GLUTATHIONE GLUTATHIONE TRANSFERASE TRANSFERASE M2-2 MULTIGENE FAMILY
Ref.: ALTERNATIVE MUTATIONS OF A POSITIVELY SELECTED RESIDUE ELICIT GAIN OR LOSS OF FUNCTIONALITIES IN ENZYME EVOLUTION. 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 54 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 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: GSM; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 GSM 1 1
2 GDS 0.763636 0.782609
3 GS8 0.763636 0.75
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 L9X 0.565789 0.616667
16 ESG 0.565789 0.616667
17 GTB 0.56 0.627119
18 1R4 0.558442 0.616667
19 48T 0.544304 0.787234
20 HGS 0.532258 0.818182
21 GPS 0.531646 0.679245
22 GPR 0.531646 0.679245
23 HCG 0.52381 0.857143
24 GVX 0.518519 0.75
25 TS4 0.493506 0.755102
26 GTX 0.493151 0.829787
27 LZ6 0.477273 0.685185
28 3GC 0.473684 0.804878
29 TS5 0.454545 0.822222
30 GAZ 0.448276 0.703704
31 LTX 0.447917 0.77551
32 GBX 0.44 0.654545
33 GCG 0.434211 0.804348
34 0HG 0.43038 0.755102
35 GSN 0.422535 0.660377
36 WT4 0.410959 0.928571
37 KGT 0.4 0.813953
38 MEQ 0.4 0.690476
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 2c4j.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5F06 GSH 0.01069 0.41401 2.77778
2 4RDL FUC GAL NDG FUC 0.0228 0.40756 5.04587
3 1K0D GSH 0.001359 0.40704 5.04587
4 3WYW GSH 0.002822 0.45272 7.40741
5 5KQA GSH 0.002363 0.45757 9.84848
6 3W8S GSH 0.000003536 0.45357 40.7767
7 2ON5 GSH 0.0000001524 0.49673 43.2039
8 2VCX D26 0.000003923 0.57979 43.7186
9 2VCX GSH 0.000003923 0.57979 43.7186
10 5H5L GSH 0.00001908 0.54798 47.0297
11 1PD2 GSH 0.0000002485 0.47233 47.2362
Pocket No.: 2; Query (leader) PDB : 2C4J; Ligand: GSO; 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: 2c4j.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2c4j.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2C4J; Ligand: GSO; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 2c4j.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EOO CIT 0.04329 0.40593 3.21101
2 5OCA 9QZ 0.02557 0.42259 4.58716
3 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.03649 0.41604 5.50459
4 5V4R MGT 0.01167 0.45297 9.25926
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