Receptor
PDB id Resolution Class Description Source Keywords
5AEW 1.88 Å EC: 1.14.12.18 CRYSTAL STRUCTURE OF II9 VARIANT OF BIPHENYL DIOXYGENASE FROM BURKHOLDERIA XENOVORANS LB400 IN COMPLEX WITH B IPHENYL BURKHOLDERIA XENOVORANS LB400 OXIDOREDUCTASE BIPHENYL DIOXYGENASE BPHAE-II9 BIPHENYL POLYCHLORINATED BIPHENYLS
Ref.: STRUCTURAL BASIS OF THE ENHANCED POLLUTANT-DEGRADIN CAPABILITIES OF AN ENGINEERED BIPHENYL DIOXYGENASE. J.BACTERIOL. V. 198 1499 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FES O:460;
Q:460;
G:460;
A:460;
U:460;
E:460;
M:460;
W:460;
S:460;
C:460;
K:460;
I:460;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
BNL I:462;
S:462;
C:462;
Q:462;
O:462;
K:462;
M:462;
W:462;
E:462;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
154.208 C12 H10 c1ccc...
FE2 C:461;
A:461;
S:461;
W:461;
E:461;
Q:461;
O:461;
M:461;
K:461;
U:461;
G:461;
I:461;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AEW 1.88 Å EC: 1.14.12.18 CRYSTAL STRUCTURE OF II9 VARIANT OF BIPHENYL DIOXYGENASE FROM BURKHOLDERIA XENOVORANS LB400 IN COMPLEX WITH B IPHENYL BURKHOLDERIA XENOVORANS LB400 OXIDOREDUCTASE BIPHENYL DIOXYGENASE BPHAE-II9 BIPHENYL POLYCHLORINATED BIPHENYLS
Ref.: STRUCTURAL BASIS OF THE ENHANCED POLLUTANT-DEGRADIN CAPABILITIES OF AN ENGINEERED BIPHENYL DIOXYGENASE. J.BACTERIOL. V. 198 1499 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5AEW - BNL C12 H10 c1ccc(cc1)....
2 2XSH - DC5 C12 H8 Cl2 c1ccc(cc1)....
3 2YFJ - 1IT C12 H8 O c1ccc2c(c1....
4 2XRX - BNL C12 H10 c1ccc(cc1)....
70% 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 5AEW - BNL C12 H10 c1ccc(cc1)....
2 2XSH - DC5 C12 H8 Cl2 c1ccc(cc1)....
3 2YFJ - 1IT C12 H8 O c1ccc2c(c1....
4 2XRX - BNL C12 H10 c1ccc(cc1)....
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 5AEW - BNL C12 H10 c1ccc(cc1)....
2 2XSH - DC5 C12 H8 Cl2 c1ccc(cc1)....
3 2YFJ - 1IT C12 H8 O c1ccc2c(c1....
4 2XRX - BNL C12 H10 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BNL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BNL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 5aew.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LI1 ANP 0.007666 0.42108 2.65957
2 5UIU 8CG 0.007429 0.43236 3.19149
3 1XDY MTE 0.01178 0.40652 4.02685
4 5L4S NAP 0.04025 0.40357 4.25532
5 5L4S 6KX 0.04025 0.40357 4.25532
6 5UR1 YY9 0.02788 0.41473 5.31915
7 5IXG OTP 0.009892 0.442 5.32544
8 2B9H ADP 0.01129 0.40932 5.38244
9 2B9J ADP 0.0112 0.40559 5.38244
10 1LLU NAD 0.03362 0.40471 5.85106
11 1SW1 PBE 0.01265 0.40157 6.54545
12 1Z03 OCH 0.0009158 0.46141 7.17489
13 5AWQ GLC GLC 0.01072 0.41285 7.44681
14 2RKV ZBA 0.03072 0.40877 8.64745
15 2CI5 HCS 0.01167 0.40925 9.15493
16 4IDT T28 0.01384 0.40119 15.4255
17 3VMG 9CA 0.00343 0.41598 19.1304
18 2CNE DFJ 0.0137 0.427 23.4043
Pocket No.: 2; Query (leader) PDB : 5AEW; Ligand: BNL; 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: 5aew.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5aew.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5aew.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5aew.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5aew.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: 11
This union binding pocket(no: 7) in the query (biounit: 5aew.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RUU 37G 0.04157 0.40063 2.62009
2 2BEK ATP 0.0409 0.40969 3.11284
3 3TKY SAH 0.01315 0.41663 3.19149
4 3PNL ADP 0.02418 0.40622 5.31915
5 5JE0 SAH 0.004208 0.45748 6.38298
6 5JE0 AZ8 0.004208 0.45748 6.38298
7 1RM6 FAD 0.04482 0.41113 6.91489
8 3TTC ADP 0.0181 0.41431 8.51064
9 2GZ3 NAP 0.02339 0.42095 10.1064
10 2VE3 REA 0.008069 0.41485 13.8298
11 1HN4 MJI 0.04297 0.42684 19.084
Pocket No.: 8; Query (leader) PDB : 5AEW; Ligand: BNL; 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: 5aew.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: 1
This union binding pocket(no: 9) in the query (biounit: 5aew.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WGF HX2 0.007795 0.41251 3.7234
Pocket No.: 10; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 5aew.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 5AEW; Ligand: BNL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 5aew.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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