Structure of PDB 5e58 Chain E Binding Site BS03

Receptor Information
>5e58 Chain E (length=462) Species: 56216 (Neotoma lepida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHLPPGPRPLPLLGNLLQMDRGGFLNSFMRIREKYGDVFTVHLGPRPVVM
LYGTEAIREALVDQAEAFSGRGTIAVIKPVIGDYGMIFSNGERWKVLRRF
SLATMRDFGMRSVEDRIQEEAQCLVEELQKSQGAPLDPTFLFQCITANII
CSIVFGERYDYKDRQFLRLLDLFYRTFSLMSSFSSQVFELFSGFMKYFPG
AHRQITRNLQEILDYVGQSVEKHRATLDPSNPRDFIDTYLLRMEKEKSNQ
HTEFHHQNLLISVLSLFFAGTETTSTTLRYGFLLMLKYPHVAEKVQKEID
QVIGSHRLPTLEDRTKMPYTDAVIHEIQRFSDLAPIGAPHKVTKDTLFRG
YLLPKNTEVYPILSSALHDPQYFEQPGTFNPDHFLDANGALKKSEAFMPF
SIGKRICLGEGIARNELFLFFTTILQNFSVSSSVAPKDIDLSPKESGIGK
VPQTYQISFLAR
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 E 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 F206 A363 A367 I477
Binding residue
(residue number reindexed from 1)		R71 F177 A334 A338 I448
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) T273 F400 C407
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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