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 54 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 35 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 1A0F - GTS C10 H17 N3 O9 S C(CC(=O)N[....
4 1N2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
5 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
6 2GDR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTS; Similar ligands found: 17
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 GVX 0.46988 0.612903
15 TS5 0.441558 0.606557
16 GCG 0.44 0.622951
17 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) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1N2A; Ligand: GTS; Similar sites found: 30
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) Sequence Similarity
1 3L4N GSH 0.003044 0.44477 None
2 4TR1 GSH 0.01338 0.41144 None
3 1DDU DDU 0.00877 0.41297 2.98507
4 1TDU DUR 0.009398 0.41151 2.98507
5 4ISK UMP 0.01284 0.40067 2.98507
6 1LT3 GAL BGC 0.01175 0.4229 3.9801
7 5KQA GSH 0.007674 0.42478 5.30303
8 1I9Z 2IP 0.01179 0.42108 5.47264
9 2JAC GSH 0.006138 0.43031 8.45771
10 2ON5 GSH 0.0007165 0.47205 8.95522
11 4EIL UMP 0.009097 0.40363 8.95522
12 4AGS GSH 0.001146 0.46186 11.8896
13 1K0D GSH 0.0005377 0.4576 15.9204
14 3WD6 GSH 0.0004339 0.48763 17.9104
15 1PD2 GSH 0.0004802 0.48562 23.3831
16 3N5O GSH 0.000315 0.44111 25.8706
17 2V6K TGG 0.0006419 0.42955 27.3632
18 5GZZ GSH 0.008962 0.42043 27.8607
19 3W8S GSH 0.002822 0.4456 30.8458
20 3ISO GSH 0.0087 0.42005 30.8458
21 5H5L GSH 0.0004225 0.47091 33.8308
22 4PNG GSF 0.0001977 0.49299 37.3134
23 5ECP GSH 0.009696 0.41553 38.806
24 5F05 GSH 0.0001856 0.4878 40.796
25 4ZB6 GDS 0.00004616 0.44867 43.2836
26 2YCD GTB 0.001382 0.44144 43.2836
27 4F0B GDS 0.0001202 0.44336 44.2786
28 5F06 GSH 0.0003945 0.47231 44.7761
29 3GX0 GDS 0.0007309 0.41905 45.7711
30 3WYW GSH 0.001055 0.46366 47.7612
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