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...
View in 3D viewer
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 54 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 35 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 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: GSH; Similar ligands found: 50
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 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
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 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found: 19
This union binding pocket(no: 3) in the query (biounit: 2dsa.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H5L GSH 0.0001614 0.50889 2.9703
2 4RW3 SHV 0.03746 0.41122 3.44828
3 3E85 BSU 0.01184 0.40018 3.79747
4 1JQY A32 0.0172 0.4047 4.85437
5 5AHS COA 0.02114 0.40034 5.41872
6 1K0D GSH 0.00015 0.42661 19.7044
7 5KQA GSH 0.01262 0.42513 21.9697
8 2VCX GSH 0.003656 0.43305 27.6382
9 2VCX D26 0.003656 0.43305 27.6382
10 5GZZ GSH 0.01358 0.4164 28.0788
11 5F05 GSH 0.00004448 0.42508 31.5271
12 4ZBA GDS 0.0002084 0.4367 37.931
13 4ZB6 GDS 0.0000412 0.47249 39.9015
14 4PNG GSF 0.000102 0.40682 39.9015
15 2V6K TGG 0.0001364 0.43953 44.335
16 3N5O GSH 0.0002504 0.42829 44.335
17 5F06 GSH 0.000176 0.50703 45.3202
18 4F0B GDS 0.00004174 0.46779 46.3054
19 3GX0 GDS 0.00007672 0.45202 48.2759
Pocket No.: 4; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found: 20
This union binding pocket(no: 4) in the query (biounit: 2dsa.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H5L GSH 0.000176 0.50889 2.9703
2 4RW3 SHV 0.03933 0.41122 3.44828
3 5K7H IVC 0.006946 0.40395 3.44828
4 5W3X IHP 0.02892 0.40242 4.4335
5 1JQY A32 0.01423 0.41016 4.85437
6 5AHS COA 0.02259 0.40034 5.41872
7 1K0D GSH 0.0001647 0.41853 19.7044
8 5KQA GSH 0.01341 0.42513 21.9697
9 2VCX GSH 0.004417 0.42663 27.6382
10 2VCX D26 0.004417 0.42663 27.6382
11 5GZZ GSH 0.01439 0.4164 28.0788
12 5F05 GSH 0.00004879 0.41784 31.5271
13 4ZBA GDS 0.0002704 0.4367 37.931
14 4ZB6 GDS 0.00004841 0.46278 39.9015
15 4PNG GSF 0.000109 0.40053 39.9015
16 2V6K TGG 0.0001504 0.43224 44.335
17 3N5O GSH 0.0002753 0.4211 44.335
18 5F06 GSH 0.0001919 0.50703 45.3202
19 4F0B GDS 0.00004686 0.45923 46.3054
20 3GX0 GDS 0.00008413 0.44419 48.2759
Pocket No.: 5; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 2dsa.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RF7 ARG 0.01945 0.41274 4.4335
2 5W3X IHP 0.01693 0.40992 4.4335
3 5LZH 7BO 0.01655 0.41042 4.85437
4 4UCC ZKW 0.0457 0.40128 5.91133
5 4X8D AVI 0.01496 0.40738 6.89655
6 3WD6 GSH 0.00001148 0.42571 17.734
7 3C8E GSH 0.0003724 0.41521 33.4975
Pocket No.: 6; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found: 3
This union binding pocket(no: 6) in the query (biounit: 2dsa.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LZH 7BO 0.01067 0.42164 4.85437
2 3WD6 GSH 0.00002623 0.40434 17.734
3 3C8E GSH 0.0006056 0.4006 33.4975
Pocket No.: 7; Query (leader) PDB : 2DSA; Ligand: GSH; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2DSA; Ligand: HPX; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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