Structure of PDB 6h1t Chain A Binding Site BS02

Receptor Information
>6h1t Chain A (length=456) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YLSSQRLIKEACDESRFDKNLSQALKFVRDFFGDGLVTSWTHEKNWKKAH
NILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTL
DTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLD
DENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVD
PVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKG
DELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRAC
IGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKS
KKIPLG
Ligand information
Ligand IDCL6
InChIInChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKeyVNFPBHJOKIVQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
ACDLabs 10.04Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
CACTVS 3.341Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
FormulaC22 H17 Cl N2
Name1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE;
CLOTRIMAZOLE
ChEMBLCHEMBL104
DrugBankDB00257
ZINCZINC000003807804
PDB chain6h1t Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6h1t Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		V87 A264 T268 A328 L437
Binding residue
(residue number reindexed from 1)		V87 A264 T268 A328 L437
Annotation score1
Binding affinityMOAD: Kd=32.8uM
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6h1t, PDBe:6h1t, PDBj:6h1t
PDBsum6h1t
PubMed30733479
UniProtA0A1Q8UP87

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