Receptor
PDB id Resolution Class Description Source Keywords
1A0F 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF GLUTATHIONE S-TRANSFERASE FROM ESCHERICHIA COLI COMPLEXED WITH GLUTATHIONESULFONIC ACID ESCHERICHIA COLI K12 TRANSFERASE GLUTAHIONE CONJUGATION DETOXIFICATION
Ref.: THREE-DIMENSIONAL STRUCTURE OF ESCHERICHIA COLI GLUTATHIONE S-TRANSFERASE COMPLEXED WITH GLUTATHIONE SULFONATE: CATALYTIC ROLES OF CYS10 AND HIS106. J.MOL.BIOL. V. 281 135 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTS A:203;
B:203;
Valid;
Valid;
none;
none;
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355.322 C10 H17 N3 O9 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N2A 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF A BACTERIAL GLUTATHIONE TRANSFERASE FROM ESCHERICHIA COLI WITH GLUTATHIONE SULFONATE IN THE A CTIVE SITE ESCHERICHIA COLI TRANSFERASE
Ref.: CONSERVED STRUCTURAL ELEMENTS IN GLUTATHIONE TRANSFERASE HOMOLOGUES ENCODED IN THE GENOME OF ESCHERICHIA COLI PROTEINS V. 53 777 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2PVQ - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2NTO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2GDR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
5 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
6 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTS; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 GTS 1 1
2 GSH 0.672727 0.660714
3 GDS 0.627119 0.661017
4 GS8 0.627119 0.785714
5 GSM 0.616667 0.6
6 GSF 0.616667 0.910714
7 AHE 0.606557 0.610169
8 HGD 0.596774 0.661017
9 TGG 0.575758 0.637931
10 GSB 0.541667 0.6
11 HGS 0.516129 0.684211
12 HCG 0.507937 0.649123
13 3GC 0.482143 0.607143
14 TS5 0.441558 0.606557
15 GCG 0.44 0.622951
16 TS4 0.425 0.645161
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1N2A; Ligand: GTS; Similar sites found: 67
This union binding pocket (no: 1) in the query (biounit: 1n2a.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1N2A GTS 1.443e-15 1
2 2DSA GSH 3.513e-11 0.87365
3 2PVQ GSH 2.225e-05 0.56601
4 4F0B GDS 5.43e-05 0.51304
5 2V6K TGG 0.0001446 0.49818
6 3N5O GSH 0.0001471 0.49527
7 3WD6 GSH 5.501e-07 0.49509
8 4CHS GS8 0.0001513 0.492
9 1K0D GSH 0.0001311 0.48905
10 3C8E GSH 0.000403 0.47916
11 1OYJ GSH 0.0002748 0.46654
12 2VCX GSH 0.005362 0.46637
13 1GNW GTX 0.00068 0.4585
14 1PN9 GTX 0.0009812 0.44829
15 1GWC GTX 0.0002703 0.44807
16 3VWX GSH 0.0006342 0.44303
17 2IMI GSH 0.001495 0.44242
18 4AGS GSH 0.002933 0.44145
19 3F6D GTX 0.00241 0.43744
20 4IS0 GDS 0.004905 0.43558
21 3IE3 GSH 0.01399 0.43403
22 3GX0 GDS 0.01062 0.42943
23 1AXD GGL 0.0003111 0.4286
24 1JLV GSH 0.0004104 0.42835
25 1ZL9 GSH 6.037e-05 0.42725
26 4G19 GSH 0.001989 0.42133
27 2C80 GTX 0.01198 0.42057
28 1V2A GTS 0.0007909 0.41758
29 2GSR GTS 0.000352 0.41721
30 2C3Q GTX 0.003321 0.41656
31 2ON5 GSH 0.0009123 0.41544
32 1TU7 GSH 0.005129 0.41478
33 2AAW GTX 0.008201 0.4141
34 2C4J GSO 0.03326 0.41155
35 3O76 GTB 0.00692 0.41113
36 2VCX D26 0.01943 0.40998
37 3IK7 BOB 0.007131 0.40808
38 1ML6 GBX 0.03062 0.40682
39 1RP7 TZD 0.02285 0.40643
40 2AAZ UMP 0.01867 0.40527
41 1PD2 GSH 0.000884 0.40484
42 3GST GPR 0.0171 0.40401
43 1YDK GTX 0.01577 0.40227
44 2HNL GSH 0.002201 0.40083
45 3A4X NAG 0.0269 0.40021
46 2FHE GSH 0.002332 0.39897
47 1DUG GSH 0.03434 0.39745
48 1XW6 GSH 0.04571 0.39673
49 1FW1 GSH 0.04626 0.39646
50 2IW1 U2F 0.04251 0.38884
51 1M0U GSH 0.0004157 0.38731
52 3W9Z FMN 0.02485 0.38698
53 2UXI G50 0.02562 0.38634
54 1AIQ CB3 0.04764 0.38495
55 4HIA FMN 0.04021 0.3807
56 3ISO GSH 0.04735 0.38058
57 1VHN FMN 0.02254 0.38008
58 1TD2 PXL 0.006406 0.37896
59 3L4N GSH 0.001885 0.37796
60 2JAC GSH 0.006412 0.37077
61 4M3P HCS 0.03749 0.36934
62 4RDN 6MD 0.03705 0.35657
63 4TR1 GSH 0.02644 0.35538
64 2WUL GSH 0.04205 0.34213
65 3P1D MB3 0.03441 0.33709
66 3ZH4 FLC 0.03329 0.33265
67 4FCH GLC 0.04958 0.32439
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