Structure of PDB 5e58 Chain C Binding Site BS03

Receptor Information
>5e58 Chain C (length=465) Species: 56216 (Neotoma lepida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHLPPGPRPLPLLGNLLQMDRGGFLNSFMRIREKYGDVFTVHLGPRPVVM
LYGTEAIREALVDQAEAFSGRGTIAVIKPVIGDYGMIFSNGERWKVLRRF
SLATMRDFGMGKRSVEDRIQEEAQCLVEELQKSQGAPLDPTFLFQCITAN
IICSIVFGERYDYKDRQFLRLLDLFYRTFSLMSSFSSQVFELFSGFMKYF
PGAHRQITRNLQEILDYVGQSVEKHRATLDPSNPRDFIDTYLLRMEKEKS
NQHTEFHHQNLLISVLSLFFAGTETTSTTLRYGFLLMLKYPHVAEKVQKE
IDQVIGSHRLPTLEDRTKMPYTDAVIHEIQRFSDLAPIGAPHKVTKDTLF
RGYLLPKNTEVYPILSSALHDPQYFEQPGTFNPDHFLDANGALKKSEAFM
PFSIGKRICLGEGIARNELFLFFTTILQNFSVSSSVAPKDIDLSPKESGI
GKVPQTYQISFLARH
Ligand information
Ligand IDCPZ
InChIInChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
InChIKeyDVKIFCXVRCGAEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2ccc(c1cncn1)cc2
CACTVS 3.341Clc1ccc(cc1)c2[nH]cnc2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cnc[nH]2)Cl
FormulaC9 H7 Cl N2
Name4-(4-CHLOROPHENYL)IMIDAZOLE
ChEMBLCHEMBL1231913
DrugBankDB02974
ZINCZINC000005974211
PDB chain5e58 Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e58 Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R98 F115 F206 L362 A363 A367 I477
Binding residue
(residue number reindexed from 1)		R71 F88 F179 L335 A336 A340 I450
Annotation score1
Binding affinityMOAD: Kd=2.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T275 F402 C409
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:5e58, PDBe:5e58, PDBj:5e58
PDBsum5e58
PubMed26826176
UniProtJ9JD66

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