Receptor
PDB id Resolution Class Description Source Keywords
2DSA 2.1 Å EC: 2.5.1.18 TERNARY COMPLEX OF BPHK, A BACTERIAL GST BURKHOLDERIA XENOVORANS GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF TERNARY COMPLEXES OF BPHK, A BACTERIA GLUTATHIONE S-TRANSFERASE THAT REDUCTIVELY DECHLORI POLYCHLORINATED BIPHENYL METABOLITES J.BIOL.CHEM. V. 281 30933 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:1224;
B:2224;
C:3224;
D:4224;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
HPX A:1225;
B:2225;
C:3225;
D:4225;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
218.205 C12 H10 O4 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DSA 2.1 Å EC: 2.5.1.18 TERNARY COMPLEX OF BPHK, A BACTERIAL GST BURKHOLDERIA XENOVORANS GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF TERNARY COMPLEXES OF BPHK, A BACTERIA GLUTATHIONE S-TRANSFERASE THAT REDUCTIVELY DECHLORI POLYCHLORINATED BIPHENYL METABOLITES J.BIOL.CHEM. V. 281 30933 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
2 2GDR - 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 39 families.
1 2DSA - HPX C12 H10 O4 c1ccc(cc1)....
2 2GDR - GSH C10 H17 N3 O6 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 19 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: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Ligand no: 2; Ligand: HPX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HPZ 1 1
2 HPX 1 1
3 C1E 0.469388 0.863636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DSA; Ligand: GSH; 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: 2dsa.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DSA; Ligand: HPX; 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: 2dsa.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2dsa.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2dsa.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2dsa.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2dsa.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2dsa.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2dsa.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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