Structure of PDB 7ry8 Chain A Binding Site BS02

Receptor Information
>7ry8 Chain A (length=527) Species: 307796 (Saccharomyces cerevisiae YJM789) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRP
PLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGP
KGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIHDCPNSRLMEQKKFVKG
ALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIF
TASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDH
AQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIAN
LLIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKELT
YDLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYHV
LVSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKGV
SSPYLPFGGGRHRCIGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPDF
TSMVTLPTGPAKIIWEKRNPEQKIGGR
Ligand information
Ligand IDVOR
InChIInChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
InChIKeyBCEHBSKCWLPMDN-MGPLVRAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O
CACTVS 3.385C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F
ACDLabs 12.01Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C
CACTVS 3.385C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F
FormulaC16 H14 F3 N5 O
NameVoriconazole;
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
ChEMBLCHEMBL638
DrugBankDB00582
ZINCZINC000000014864
PDB chain7ry8 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ry8 Structural Insights into the Azole Resistance of the Candida albicans Darlington Strain Using Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase as a Surrogate.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y126 F134 F236 G310 G314 L380
Binding residue
(residue number reindexed from 1)		Y120 F128 F230 G304 G308 L374
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006696 ergosterol biosynthetic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ry8, PDBe:7ry8, PDBj:7ry8
PDBsum7ry8
PubMed34829185
UniProtP10614|CP51_YEAST Lanosterol 14-alpha demethylase CYP51 (Gene Name=ERG11)

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