PDB Entry (5jtd) |
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PDB ID: 5jtd | Resolution: 1.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 27639964 | DOI: 10.1016/j.bbapap.2016.09.005 | |
Protein |
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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 |
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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 | 37.44 | - | Halomethyl Carbonyl |
Binding Affinity |
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