Structure of PDB 7rya Chain A Binding Site BS02

Receptor Information
>7rya Chain A (length=529) Species: 307796 (Saccharomyces cerevisiae YJM789) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGEALEYVNIGLSHFLALPLAQRISLIIIIPFIYNIVWQLLYSLRKDRP
PLVFYWIPWVGSAVVYGMKPYEFFEECQKKYGDIFSFVLLGRVMTVYLGP
KGHEFVFNAKLADVSAEAAYAHLTTPVFGKGVIYDCPNSRLMEQKKFVKG
ALTKEAFKSYVPLIAEEVYKYFRDSKNFRLNERTTGTIDVMVTQPEMTIF
TASRSLLGKEMRAKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDH
AQKAISGTYMSLIKERRKNNDIQDRDLIDSLMKNSTYKDGVKMTDQEIAN
LLIGVLMGGQHTSAATSAWILLHLAERPDVQQELYEEQMRVLDGGKKELT
YDLLQEMPLLNQTIKETLRMHHPLHSLFRKVMKDMHVPNTSYVIPAGYHV
LVSPGYTHLRDEYFPNAHQFNIHRWNNDSASSYSVGEEVDYGFGAISKGV
SSPYLPFGGGRHRCTGEHFAYCQLGVLMSIFIRTLKWHYPEGKTVPPPDF
TSMVTLPTGPAKIIWEKRNPEQKIGGRHH
Ligand information
Ligand ID1YN
InChIInChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1
InChIKeyVHVPQPYKVGDNFY-DFMJLFEVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
OpenEye OEToolkits 1.7.6CC[C@@H](C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
CACTVS 3.385CC[CH](C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
OpenEye OEToolkits 1.7.6CCC(C)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
ACDLabs 12.01O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3OC(OC3)(c4ccc(Cl)cc4Cl)Cn5ncnc5)cc6)CC7)C(C)CC
FormulaC35 H38 Cl2 N8 O4
Name2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;
Itraconazole
ChEMBLCHEMBL1835951
DrugBank
ZINCZINC000004097343
PDB chain7rya 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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PDB7rya Structural Insights into the Azole Resistance of the Candida albicans Darlington Strain Using Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase as a Surrogate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A69 Y72 G73 Y126 F134 Y140 F236 P238 G310 V311 G314 F384 T507 S508 M509
Binding residue
(residue number reindexed from 1)		A63 Y66 G67 Y120 F128 Y134 F230 P232 G304 V305 G308 F378 T501 S502 M503
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7rya, PDBe:7rya, PDBj:7rya
PDBsum7rya
PubMed34829185
UniProtP10614|CP51_YEAST Lanosterol 14-alpha demethylase CYP51 (Gene Name=ERG11)

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