Receptor
PDB id Resolution Class Description Source Keywords
2V6K 1.3 Å EC: 5.2.1.2 STRUCTURE OF MALEYL PYRUVATE ISOMERASE, A BACTERIAL GLUTATHI TRANSFERASE IN ZETA CLASS, IN COMPLEX WITH SUBSTRATE ANALOGD ICARBOXYETHYL GLUTATHIONE RALSTONIA SP. GLUTATHIONE-S-TRANSFERASE GST PLASMID PYRUVATE BACTERIALISOMERASE BIODEGRADATION MALEYL PYRUVATE FUMARYL PYRUVAT
Ref.: STRUCTURE OF BACTERIAL GLUTATHIONE-S-TRANSFERASE MA PYRUVATE ISOMERASE AND IMPLICATIONS FOR MECHANISM O ISOMERISATION. J.MOL.BIOL. V. 384 165 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1215;
B:1215;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NA A:1214;
B:1214;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
TGG A:1213;
B:1213;
Valid;
Valid;
none;
none;
submit data
423.396 C14 H21 N3 O10 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V6K 1.3 Å EC: 5.2.1.2 STRUCTURE OF MALEYL PYRUVATE ISOMERASE, A BACTERIAL GLUTATHI TRANSFERASE IN ZETA CLASS, IN COMPLEX WITH SUBSTRATE ANALOGD ICARBOXYETHYL GLUTATHIONE RALSTONIA SP. GLUTATHIONE-S-TRANSFERASE GST PLASMID PYRUVATE BACTERIALISOMERASE BIODEGRADATION MALEYL PYRUVATE FUMARYL PYRUVAT
Ref.: STRUCTURE OF BACTERIAL GLUTATHIONE-S-TRANSFERASE MA PYRUVATE ISOMERASE AND IMPLICATIONS FOR MECHANISM O ISOMERISATION. J.MOL.BIOL. V. 384 165 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
2 2JL4 - GSH C10 H17 N3 O6 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 1 families.
1 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
2 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1FW1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2V6K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
3 2JL4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3N5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TGG; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 TGG 1 1
2 GDS 0.677419 0.883721
3 GS8 0.677419 0.765957
4 GSM 0.666667 0.837209
5 AHE 0.65625 0.857143
6 HGD 0.646154 0.840909
7 GSH 0.587302 0.9
8 GTS 0.575758 0.637931
9 0HH 0.565789 0.787234
10 GBP 0.560976 0.606557
11 GIP 0.548781 0.606557
12 BOB 0.548781 0.791667
13 GSB 0.545455 0.837209
14 GSF 0.544118 0.698113
15 GSO 0.538462 0.818182
16 GNB 0.517241 0.633333
17 GTB 0.512195 0.637931
18 GBI 0.506024 0.75
19 ESG 0.5 0.684211
20 GTD 0.5 0.633333
21 L9X 0.5 0.684211
22 GDN 0.494118 0.612903
23 1R4 0.494118 0.627119
24 GPR 0.488372 0.72549
25 GPS 0.488372 0.72549
26 48T 0.482759 0.765957
27 BWS 0.477612 0.829268
28 GVX 0.477273 0.804348
29 LTX 0.474747 0.791667
30 HGS 0.457143 0.880952
31 HCG 0.450704 0.878049
32 LZ6 0.442105 0.698113
33 TS4 0.435294 0.808511
34 GTX 0.432099 0.770833
35 3GC 0.421875 0.825
36 0HG 0.411765 0.734694
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V6K; Ligand: TGG; 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: 2v6k.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2V6K; Ligand: TGG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2v6k.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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