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 2 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 2 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 1 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 (2D)
Ligand no: 1; Ligand: TGG; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 TGG 1 1
2 GS8 0.677419 0.765957
3 GDS 0.677419 0.883721
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 P9H 0.5625 0.904762
11 GBP 0.560976 0.606557
12 BOB 0.548781 0.791667
13 GIP 0.548781 0.606557
14 GSB 0.545455 0.837209
15 GSF 0.544118 0.698113
16 GSO 0.538462 0.818182
17 GNB 0.517241 0.633333
18 GTB 0.512195 0.637931
19 GBI 0.506024 0.75
20 ESG 0.5 0.684211
21 GTD 0.5 0.633333
22 L9X 0.5 0.684211
23 1R4 0.494118 0.627119
24 GDN 0.494118 0.612903
25 GPR 0.488372 0.72549
26 GPS 0.488372 0.72549
27 48T 0.482759 0.765957
28 BWS 0.477612 0.829268
29 GVX 0.477273 0.804348
30 LTX 0.474747 0.791667
31 HGS 0.457143 0.880952
32 HCG 0.450704 0.878049
33 LZ6 0.442105 0.698113
34 TS4 0.435294 0.808511
35 GTX 0.432099 0.770833
36 KSN 0.430769 0.75
37 3GC 0.421875 0.825
38 0HG 0.411765 0.734694
Similar Ligands (3D)
Ligand no: 1; Ligand: TGG; Similar ligands found: 0
No: Ligand Similarity coefficient
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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