Receptor
PDB id Resolution Class Description Source Keywords
6PRR 1.67 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF 3-METHYLAMINOBENZOATE-BOUND CYP199A RHODOPSEUDOMONAS PALUSTRIS (STRAIN HAAORGANISM_TAXID: 316058 CYTOCHROME P450 3-METHYLAMINOBENZOIC ACID OXIDOREDUCTASE
Ref.: INVESTIGATION OF THE REQUIREMENTS FOR EFFICIENT AND SELECTIVE CYTOCHROME P450 MONOOXYGENASE CATALYSIS A DIFFERENT REACTIONS. J.INORG.BIOCHEM. V. 203 10913 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OW4 A:501;
Valid;
none;
Kd = 31 uM
151.163 C8 H9 N O2 CNc1c...
HEM A:502;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DO1 2 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND CYP199A4 RHODOPSEUDOMONAS PALUSTRIS CYTOCHROME P450 SECONDARY METABOLITES BIOSYNTHESIS TRANSPOCATABOLISM OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURES OF 4-METHOXYBENZOATE BOUND C AND CYP199A4: STRUCTURAL CHANGES ON SUBSTRATE BINDI THE IDENTIFICATION OF AN ANION BINDING SITE DALTON TRANS V. 41 8703 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
4 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
5 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
6 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
7 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
8 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
9 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
4 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
5 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
6 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
7 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
8 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
9 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
10 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 6PQW Kd = 89 uM OVV C8 H8 O2 Cc1cccc(c1....
2 4DO1 Kd = 0.28 uM ANN C8 H8 O3 COc1ccc(cc....
3 6PQD Kd = 33 uM OVP C8 H8 O2 S CSc1cccc(c....
4 6PQ6 Kd = 69 uM OVM C8 H8 O3 COc1cccc(c....
5 6PQS Kd = 0.66 uM 4MA C8 H8 O2 Cc1ccc(cc1....
6 6PRR Kd = 31 uM OW4 C8 H9 N O2 CNc1cccc(c....
7 4EGN Kd = 29.5 uM TWO C9 H10 O4 COc1ccc(cc....
8 4EGO Kd = 44.4 uM 1F1 C9 H7 N O2 c1cc(cc2c1....
9 6PRS Kd = 82 uM OW7 C9 H10 O3 CCOc1cccc(....
10 4DNJ - ANN C8 H8 O3 COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OW4; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OW4 1 1
2 GAB 0.459459 0.857143
3 AV4 0.408163 0.6
4 AV7 0.403846 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio4) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DO1; Ligand: ANN; 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: 4do1.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback