Structure of PDB 5frb Chain A Binding Site BS02

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 IDVT2
InChIInChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
InChIKeyCHNOUXLXTKTWQU-PMERELPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
CACTVS 3.385O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3
OpenEye OEToolkits 1.7.6c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N
OpenEye OEToolkits 1.7.6c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N
FormulaC31 H22 F4 N6 O2
Name(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain5frb Chain A Residue 590 [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)		G69 F130 Y136 A303 A307 H374 Y500 S501 L503
Binding residue
(residue number reindexed from 1)		G20 F81 Y87 A254 A258 H325 Y451 S452 L454
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
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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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