Structure of PDB 3jus Chain A Binding Site BS03

Receptor Information
>3jus Chain A (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 A 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 L134 F139 G307 A311 T315 I377
Binding residue
(residue number reindexed from 1)		Y74 L77 F82 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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