Structure of PDB 6c94 Chain A Binding Site BS02

Receptor Information
>6c94 Chain A (length=482) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGFLKLLRLLLRRQRLARAMDSFPGPPTHWLFGHALEIQKTGSLDKVVTW
TQQFPYAHPLWVGQFIGFLNIYEPDYAKAVYSRGDPKAPDVYDFFLQWIG
KGLLVLDGPKWFQHRKLLTPGFHYDVLKPYVAIFADSTRIMLEKWEKKAC
EGKSFDIFSDVGHMALDTLMKCTFGKGDSGLNHRDSSYYVAVSELTLLMQ
QRIDSFQYHNDFIYWLTPHGRRFLRACRAAHDHTDRVIRQRKAALQDEKE
REKIQNRRHLDFLDILLDVRGESGVQLSDTDLRAEVDTFMFEGHDTTTSG
ISWFLYCMALYPEHQQRCREEVREILGDQDSFQWEDLAKMTYLTMCMKEC
FRLYPPVPQVYRQLSKPVSFVDGRSLPAGSLISLHIYALHRNSDVWPDPE
VFDPLRFSPENSSGRHPYAFIPFSAGPRNCIGQQFAMNEMKVVTALCLLR
FEFSVDPLRLPIKLPQLVLRSKNGIHLYLKPL
Ligand information
Ligand IDV16
InChIInChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)
InChIKeyLYNOGBKNFIHKLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCc1ccc(c(c1)C)N/C=N\O
CACTVS 3.385CCCCc1ccc(NC=NO)c(C)c1
ACDLabs 12.01N(c1ccc(cc1C)CCCC)[C@H]=NO
OpenEye OEToolkits 2.0.6CCCCc1ccc(c(c1)C)NC=NO
CACTVS 3.385CCCCc1ccc(N\C=N/O)c(C)c1
FormulaC12 H18 N2 O
NameN-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide
ChEMBLCHEMBL267865
DrugBank
ZINCZINC000038337299
PDB chain6c94 Chain A Residue 601 [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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PDB6c94 Noncovalent interactions dominate dynamic heme distortion in cytochrome P450 4B1.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		F309 E310 T314 Q377 Y379
Binding residue
(residue number reindexed from 1)		F291 E292 T296 Q359 Y361
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T314 F441 C448
Catalytic site (residue number reindexed from 1) T296 F423 C430
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
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6c94, PDBe:6c94, PDBj:6c94
PDBsum6c94
PubMed29858244
UniProtP15128|CP4B1_RABIT Cytochrome P450 4B1 (Gene Name=CYP4B1)

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