Structure of PDB 3jus Chain B Binding Site BS02

Receptor Information
>3jus Chain B (length=445) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKSPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTY
LLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKK
MLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTAS
HCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAH
REIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIG
LLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQL
KDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTV
NQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYV
QIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRS
Ligand information
Ligand IDECL
InChIInChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1
InChIKeyLEZWWPYKPKIXLL-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
ACDLabs 12.01Clc1ccc(c(Cl)c1)C(OCc2ccc(Cl)cc2)Cn3ccnc3
OpenEye OEToolkits 1.7.6c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1CO[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
CACTVS 3.370Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
FormulaC18 H15 Cl3 N2 O
Name1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole;
R-Econazole
ChEMBLCHEMBL1232474
DrugBank
ZINCZINC000000643055
PDB chain3jus Chain B Residue 600 [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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PDB3jus Structural basis of human CYP51 inhibition by antifungal azoles.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y131 Y145 G307 A311 T315 I377
Binding residue
(residue number reindexed from 1)		Y74 Y88 G250 A254 T258 I320
Annotation score1
Binding affinityBindingDB: IC50=50nM
Enzymatic activity
Catalytic site (original residue number in PDB) T315 F442 C449
Catalytic site (residue number reindexed from 1) T258 F385 C392
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
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:3jus, PDBe:3jus, PDBj:3jus
PDBsum3jus
PubMed20149798
UniProtQ16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)

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