Structure of PDB 5jlc Chain A Binding Site BS02

Receptor Information
>5jlc Chain A (length=506) Species: 284593 (Nakaseomyces glabratus CBS 138) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSYFQALPLAQRVSIMVALPFVYTITWQLLYSLRKDRPPLVFYWIPWVGS
AIPYGTKPYEFFEDCQKKYGDIFSFMLLGRIMTVYLGPKGHEFIFNAKLA
DVSAEAAYSHLTTPVFGKGVIYDCPNHRLMEQKKFVKGALTKEAFVRYVP
LIAEEIYKYFRNSKNFKINENNSGIVDVMVSQPEMTIFTASRSLLGKEMR
DKLDTDFAYLYSDLDKGFTPINFVFPNLPLEHYRKRDHAQQAISGTYMSL
IKERREKNDIQNRDLIDELMKNSTYKDGTKMTDQEIANLLIGVLMGGQHT
SAATSAWCLLHLAERPDVQEELYQEQMRVLNNDTKELTYDDLQNMPLLNQ
MIKETLRLHHPLHSLFRKVMRDVAIPNTSYVVPRDYHVLVSPGYTHLQEE
FFPKPNEFNIHRWDGGDEVDYGFGAISKGVSSPYLPFGGGRHRCIGELFA
YCQLGVLMSIFIRTMKWRYPTEGETVPPSDFTSMVTLPTAPAKIYWEKRH
PEQKYG
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 chain5jlc 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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PDB5jlc Crystal Structures of Full-Length Lanosterol 14 alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A70 Y73 Y127 F135 F237 G311 V312 G315 T319 H382 S383 F385 T510 S511 M512
Binding residue
(residue number reindexed from 1)		A51 Y54 Y108 F116 F218 G292 V293 G296 T300 H363 S364 F366 T482 S483 M484
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:0008398 sterol 14-demethylase 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:0016020 membrane
GO:0032541 cortical endoplasmic reticulum
GO:0097038 perinuclear endoplasmic reticulum

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jlc, PDBe:5jlc, PDBj:5jlc
PDBsum5jlc
PubMed30126961
UniProtP50859|CP51_CANGA Lanosterol 14-alpha demethylase (Gene Name=ERG11)

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