Receptor
PDB id Resolution Class Description Source Keywords
1KND 1.9 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE C WITH CATECHOL UNDER ANAEROBIC CONDITION BURKHOLDERIA XENOVORANS DIOXYGENASE 23-DIHYDROXYBIPHENYL CATECHOL OXIDOREDUCTASE
Ref.: MOLECULAR BASIS FOR THE STABILIZATION AND INHIBITIO 3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE BY T-BUTANOL. J.BIOL.CHEM. V. 273 34887 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAQ A:301;
Valid;
none;
submit data
110.111 C6 H6 O2 c1ccc...
FE2 A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
TBU A:600;
A:601;
Valid;
Valid;
none;
none;
submit data
74.122 C4 H10 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LGT 1.7 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL 1,2-DIOXYGENASE ( COMPLEXED WITH 2'-CL DIHYDROXYBIPHENYL (DHB) BURKHOLDERIA XENOVORANS EXTRADIOL DIOXYGENASE 23-DIHYDROXYBIPHENYL NON-HEME IRONANAEROBIC PCB BIODEGRADATION OXIDOREDUCTASE
Ref.: IDENTIFICATION AND ANALYSIS OF A BOTTLENECK IN PCB BIODEGRADATION NAT.STRUCT.BIOL. V. 12 934 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
8 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
9 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
10 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
11 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
8 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
9 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
10 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
11 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
12 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
13 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CAQ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CAQ 1 1
2 2AF 0.526316 0.6
3 6X8 0.5 0.619048
4 2BR 0.5 0.619048
5 5VL 0.5 0.75
6 HTS 0.5 0.714286
7 FP2 0.5 0.619048
8 2CH 0.5 0.619048
9 JZ0 0.5 0.722222
10 PYG 0.421053 0.85
11 JZ1 0.416667 0.619048
12 NK 0.416667 0.736842
13 IP0 0.416667 0.65
14 JZ3 0.416667 0.75
15 0R0 0.416667 0.619048
16 SAL 0.4 0.681818
Ligand no: 2; Ligand: TBU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TBU 1 1
2 CNH 0.416667 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1LGT; Ligand: BP3; 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: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1LGT; Ligand: BP3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1lgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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