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Receptor Information

>5ajr 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]

KKTPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLLPQSARC
REARAELQKILGEIIVAREKEEASKDNNTSDLLGGLLKAVYRDGTRMSLH
EVCGMIVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQ
LNYDNVMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDI
IACSPLLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFAL
LQVKTILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKK

Ligand ID

VT1

InChI

InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

InChIKey

IDUYJRXRDSPPRC-NRFANRHFSA-N

SMILES

Software	SMILES
CACTVS 3.385	O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2ccc(nc2)C(C(Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F
CACTVS 3.385	O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4
OpenEye OEToolkits 1.7.6	c1cc(ccc1c2ccc(nc2)C([C@](Cn3cnnn3)(c4ccc(cc4F)F)O)(F)F)OCC(F)(F)F
ACDLabs 12.01	FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4

Formula

C23 H16 F7 N5 O2

Name

(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol

PDB chain

5ajr Chain A Residue 1480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ajr Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi.
Resolution	2.75 Å
Binding residue (original residue number in PDB)	Y103 M106 Y116 A287 A291 L356 M358 M360 M460
Binding residue (residue number reindexed from 1)	Y75 M78 Y88 A258 A262 L327 M329 M331 M431
Annotation score	1

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.

	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

PDB	RCSB:5ajr, PDBe:5ajr, PDBj:5ajr
PDBsum	5ajr
PubMed	26643331
UniProt	Q7Z1V1\|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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Structure of PDB 5ajr Chain A Binding Site BS02