Structure of PDB 7ry9 Chain A Binding Site BS02

Receptor Information
>7ry9 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]
VGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRPP
LVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGPK
GHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIYDCPNSRLMEQKKFVKGA
LTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIFT
ASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHA
QKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIANL
LIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKELTY
DLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYHVL
VSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKGVS
SPYLPFGGGRHRCTGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPDFT
SMVTLPTGPAKIIWEKRNPEQKIGGRH
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 chain7ry9 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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PDB7ry9 Structural Insights into the Azole Resistance of the Candida albicans Darlington Strain Using Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase as a Surrogate.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y126 F134 G314 L380
Binding residue
(residue number reindexed from 1)		Y119 F127 G307 L373
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:7ry9, PDBe:7ry9, PDBj:7ry9
PDBsum7ry9
PubMed34829185
UniProtP10614|CP51_YEAST Lanosterol 14-alpha demethylase CYP51 (Gene Name=ERG11)

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