Receptor
PDB id Resolution Class Description Source Keywords
3WEC 2.19 Å EC: 1.-.-.- STRUCTURE OF P450 RAUA (CYP1050A1) COMPLEXED WITH A BIOSYNTH INTERMEDIATE OF AURACHIN RE RHODOCOCCUS ERYTHROPOLIS P450 FOLD MONOOXYGENASE (HYDROXYLASE) HEME CYTOSOLIC ENZYOXIDOREDUCTASE
Ref.: STRUCTURE OF THE QUINOLINE N-HYDROXYLATING CYTOCHRO RAUA, AN ESSENTIAL ENZYME THAT CONFERS ANTIBIOTIC A ON AURACHIN ALKALOIDS FEBS LETT. V. 588 105 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:501;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
AUI A:502;
 Valid;
 none;
 submit data
379.535 C25 H33 N O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WEC 2.19 Å EC: 1.-.-.- STRUCTURE OF P450 RAUA (CYP1050A1) COMPLEXED WITH A BIOSYNTH INTERMEDIATE OF AURACHIN RE RHODOCOCCUS ERYTHROPOLIS P450 FOLD MONOOXYGENASE (HYDROXYLASE) HEME CYTOSOLIC ENZYOXIDOREDUCTASE
Ref.: STRUCTURE OF THE QUINOLINE N-HYDROXYLATING CYTOCHRO RAUA, AN ESSENTIAL ENZYME THAT CONFERS ANTIBIOTIC A ON AURACHIN ALKALOIDS FEBS LETT. V. 588 105 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3WEC - AUI C25 H33 N O2 CC1=C(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3WEC - AUI C25 H33 N O2 CC1=C(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3WEC - AUI C25 H33 N O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AUI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AUI 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: AUI; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WEC; Ligand: AUI; 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: 3wec.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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