PDB Entry (5jq2)
PDB ID: 5jq2 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27639964 DOI: 10.1016/j.bbapap.2016.09.005
Protein
Protein Name: Bifunctional cytochrome P450/NADPH--P450 reductase
Uniprot ID/ACC: P14779 (CPXB_BACMB) Organism: Bacillus megaterium (strain ATCC 14581 / DSM 32 / JCM 2506 / NBRC 15308 / NCIMB 9376 / NCTC 10342 / NRRL B-14308 / VKM B-512)
Gene Symbol: cyp102A1 Gene ID: -
Protein Class: OXIDOREDUCTASE
Ligand
Ligand Name:   Ru(bpy)2(A-Phen)(K97C)
Canonical SMILES:   [Ru++].C1=CN=C(C=C1)C1=CC=CC=N1.C1=CN=C(C=C1)C1=NC=CC=C1.ICC(=O)Nc1cc2C=CC=Nc2c2N=CC=Cc12
Standard InChI:   InChI=1S/C14H10IN3O.2C10H8N2.Ru/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h1-7H,8H2,(H,18,19);2*1-8H;
HET Code:   RU8 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C34H26IN7ORu Mol. Weight:   776.6 logP:   2.47
HBD:   1 HBA:   7
#Rotatable Bonds:   2 TPSA:   106.0
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution CYS 407 A 37.15 - Halomethyl Carbonyl
Binding Affinity
-