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;
submit data
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)NC....
2 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)NC....
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)NC....
2 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)NC....
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)NC....
2 2NTO - GSH C10 H17 N3 O6 S C(CC(=O)NC....
3 2GDR - GSH C10 H17 N3 O6 S C(CC(=O)NC....
4 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
5 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)NC....
6 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)NC....
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 (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N2A; Ligand: GTS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n2a.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 1N2A; Ligand: GTS; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1n2a.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3WD6 GSH 0.000179 0.51067
2 3WD6 GSH 0.0001831 0.51029
3 3WD6 GSH 0.0002019 0.50753
4 3WD6 GSH 0.0002982 0.49769
5 3WD6 GSH 0.0004339 0.48763
6 1PD2 GSH 0.0004802 0.48562
7 4G10 GSH 0.0006961 0.47683
8 2ON5 GSH 0.0006915 0.47282
9 2ON5 GSH 0.0007068 0.47235
10 2ON5 GSH 0.0007165 0.47205
11 2ON5 GSH 0.0008728 0.46778
12 4AGS GSH 0.001146 0.46186
13 1K0D GSH 0.0005377 0.4576
14 1K0D GSH 0.0003192 0.45005
15 3W8S GSH 0.002822 0.4456
16 3L4N GSH 0.003044 0.44477
17 4F0B GDS 0.0001202 0.44336
18 2YCD GTB 0.001382 0.44144
19 3N5O GSH 0.000315 0.44111
20 3N5O GSH 0.000315 0.44111
21 4TR1 GSH 0.005099 0.43609
22 2JAC GSH 0.006138 0.43031
23 2V6K TGG 0.0006419 0.42955
24 1LT3 GAL BGC 0.01175 0.4229
25 1I9Z 2IP 0.01179 0.42108
26 3ISO GSH 0.0087 0.42005
27 3GX0 GDS 0.0007309 0.41905
28 4ISK UMP 0.007647 0.41587
29 1DDU DDU 0.00877 0.41297
30 1TDU DUR 0.009398 0.41151
31 4TR1 GSH 0.01338 0.41144
32 4EIL UMP 0.009097 0.40363
33 4EIL UMP 0.009743 0.40225
34 4ISK UMP 0.01284 0.40067
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