Structure of PDB 4cka Chain A Binding Site BS02

Receptor Information
>4cka Chain A (length=434) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKTPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMLPQSARCREARAE
LQKILGEIIVAREKESDLLGGLLKAVYRDGTRMSLHEVCGMIVAAMFAGQ
HTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNVMDEMPFAE
RCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPLLSHHDEEA
FPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTILATAFREY
DFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKK
Ligand information
Ligand IDLFS
InChIInChI=1S/C21H22FN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyOMXCIRVMHPGVCD-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)cc3)cc1
CACTVS 3.385CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F
OpenEye OEToolkits 1.7.6CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)F
ACDLabs 12.01Fc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3
FormulaC21 H22 F N3 O2
Name(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate
ChEMBLCHEMBL3318310
DrugBank
ZINCZINC000073387306
PDB chain4cka Chain A Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cka Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y103 M106 A115 Y116 M123 Q126 L127 L130 A291
Binding residue
(residue number reindexed from 1)		Y75 M78 A87 Y88 M95 Q98 L99 L102 A248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S253
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:0016126 sterol biosynthetic process
Cellular Component
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:4cka, PDBe:4cka, PDBj:4cka
PDBsum4cka
PubMed25033013
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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