Structure of PDB 5jlc Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain5jlc Chain A Residue 601 [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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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)		Y127 Y141 K152 V312 G315 G316 T319 P380 L384 R386 P464 F465 H470 C472 G474 A478
Binding residue
(residue number reindexed from 1)		Y108 Y122 K133 V293 G296 G297 T300 P361 L365 R367 P436 F437 H442 C444 G446 A450
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

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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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