Structure of PDB 3zg2 Chain A Binding Site BS02

Receptor Information
>3zg2 Chain A (length=449) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKKTPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRV
TIVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQL
NFLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIIN
TACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPQSARC
REARAELQKILGEIIVAREKEEASKDNNTSDLLGGLLKAVYRDGTRMSLH
EVCGMIVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQ
LNYDNVMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDI
IACSPLLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFAL
LQVKTILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKK
Ligand information
Ligand IDUDO
InChIInChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
InChIKeyOJFZYAQGMWSUID-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[CH](c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)[C@H](c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H](c3ccc(Cl)cc3)c4cccnc4
ACDLabs 12.01O=C(N2CCN(c1ccc(cc1)C(F)(F)F)CC2)C(c3ccc(Cl)cc3)c4cccnc4
OpenEye OEToolkits 1.9.2c1cc(cnc1)C(c2ccc(cc2)Cl)C(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F
FormulaC24 H21 Cl F3 N3 O
Name(S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
ChEMBLCHEMBL3104526
DrugBank
ZINCZINC000095920780
PDB chain3zg2 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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PDB3zg2 Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y103 Y116 A291 T295 L356 M360
Binding residue
(residue number reindexed from 1)		Y76 Y89 A262 T266 L327 M331
Annotation score1
Binding affinityBindingDB: Kd=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S267
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:3zg2, PDBe:3zg2, PDBj:3zg2
PDBsum3zg2
PubMed24047900
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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