Structure of PDB 5frb Chain A Binding Site BS01

Receptor Information
>5frb Chain A (length=470) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTPPVVFHWFPFIGSTISYGIDPYKFFFDCRAKYGDIFTFILLGKKTTVY
LGTKGNDFILNGKLRDVCAEEVYSPLTTPVFGRHVVYDCPNAKLMEQKKF
VKYGLTSDALRSYVPLITDEVESFVKNSPAFQGHKGVFDVCKTIAEITIY
TASRSLQGKEVRSKFDSTFAELYHNLDMGFAPINFMLPWAPLPHNRKRDA
AQRKLTETYMEIIKARRQAGSKKDSEDMVWNLMSCVYKNGTPVPDEEIAH
MMIALLMAGQHSSSSTASWIVLRLATRPDIMEELYQEQIRVLGSDLPPLT
YDNLQKLDLHAKVIKETLRLHAPIHSIIRAVKNPMAVDGTSYVIPTSHNV
LSSPGVTARSEEHFPNPLEWNPHRWDENIAASAEDDEKVDYGYGLVSKGT
NSPYLPFGAGRHRCIGEQFAYLQLGTITAVLVRLFRFRNLPGVDGIPDTD
YSSLFSKPLGRSFVEFEKRH
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 chain5frb Chain A Residue 580 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5frb Crystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14 alpha-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		Y136 K147 S311 P372 I376 R378 P455 F456 H461 C463
Binding residue
(residue number reindexed from 1)		Y87 K98 S262 P323 I327 R329 P406 F407 H412 C414
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S311 F456 C463
Catalytic site (residue number reindexed from 1) S262 F407 C414
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008168 methyltransferase activity
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:0009058 biosynthetic process
GO:0016126 sterol biosynthetic process
GO:0032259 methylation
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
View graph for
Cellular Component
External links
PDB RCSB:5frb, PDBe:5frb, PDBj:5frb
PDBsum5frb
PubMed28461309
UniProtE9QY26|CP51B_ASPFU Sterol 14-alpha demethylase cyp51B (Gene Name=cyp51B)

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