Receptor
PDB id Resolution Class Description Source Keywords
3RMK 1.95 Å EC: 1.14.13.- TOLUENE 4 MONOOXYGENASE H WITH 4-BROMOPHENOL PSEUDOMONAS MENDOCINA OXIDOREDUCTASE AROMATIC HYDROCARBON CATABOLISM IRON MULTICOMPONENT MONOOXYGENASE DIIRON
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF ACTIVE SITE CONTRIBUTI REGIOSPECIFICITY IN THE DIIRON ENZYME TOLUENE 4-MONOOXYGENASE. BIOCHEMISTRY V. 51 1101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BML A:1912;
A:2056;
A:495;
A:496;
B:1912;
D:1912;
D:496;
D:497;
D:498;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
173.007 C6 H5 Br O c1cc(...
CA A:497;
A:498;
B:1;
B:308;
B:309;
D:1;
E:1;
E:308;
E:309;
E:311;
E:312;
E:313;
E:314;
E:315;
F:1;
F:86;
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;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FE A:1;
A:494;
D:494;
D:495;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
PGE E:310;
F:85;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RMK 1.95 Å EC: 1.14.13.- TOLUENE 4 MONOOXYGENASE H WITH 4-BROMOPHENOL PSEUDOMONAS MENDOCINA OXIDOREDUCTASE AROMATIC HYDROCARBON CATABOLISM IRON MULTICOMPONENT MONOOXYGENASE DIIRON
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF ACTIVE SITE CONTRIBUTI REGIOSPECIFICITY IN THE DIIRON ENZYME TOLUENE 4-MONOOXYGENASE. BIOCHEMISTRY V. 51 1101 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3RMK - BML C6 H5 Br O c1cc(ccc1O....
2 5TDS - MBN C7 H8 Cc1ccccc1
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3RMK - BML C6 H5 Br O c1cc(ccc1O....
2 5TDS - MBN C7 H8 Cc1ccccc1
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3RMK - BML C6 H5 Br O c1cc(ccc1O....
2 5TDS - MBN C7 H8 Cc1ccccc1
3 1T0S - BML C6 H5 Br O c1cc(ccc1O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BML; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BML 1 1
2 HQE 0.529412 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3RMK; Ligand: BML; 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: 3rmk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3RMK; Ligand: BML; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3rmk.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3RMK; Ligand: BML; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3rmk.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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