Structure of PDB 4uyl Chain A Binding Site BS02

Receptor Information
>4uyl 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 IDVNI
InChIInChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1
InChIKeyCJPLMXOWZZCYHJ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl
CACTVS 3.341Clc1ccc([CH](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl
CACTVS 3.341Clc1ccc([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
ACDLabs 10.04Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5
FormulaC26 H19 Cl2 N5 O2
NameN-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
ChEMBLCHEMBL1236677
DrugBank
ZINCZINC000058655680
PDB chain4uyl 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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PDB4uyl Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
Resolution2.81 Å
Binding residue
(original residue number in PDB)		Y122 F130 F234 A303 M306 A307 I377 L503
Binding residue
(residue number reindexed from 1)		Y73 F81 F185 A254 M257 A258 I328 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:4uyl, PDBe:4uyl, PDBj:4uyl
PDBsum4uyl
PubMed26269599
UniProtE9QY26|CP51B_ASPFU Sterol 14-alpha demethylase cyp51B (Gene Name=cyp51B)

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