Structure of PDB 4by0 Chain B Binding Site BS02

Receptor Information
>4by0 Chain B (length=442) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVTI
VGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLNF
LAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINTA
CQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSARC
REARAELQKILGEIIVAREKEEATSDLLGGLLKAVYRDGTRMSLHEVCGM
IVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDN
VMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSP
LLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKT
ILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRK
Ligand information
Ligand ID5PS
InChIInChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1
InChIKeyQLYGOABRPGBQNG-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
ACDLabs 12.01Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
FormulaC29 H22 F2 N4 O2
Name(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
ChEMBLCHEMBL3259944
DrugBank
ZINCZINC000095920899
PDB chain4by0 Chain B Residue 1460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4by0 R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y103 M106 Y116 A291 L356 M460
Binding residue
(residue number reindexed from 1)		Y74 M77 Y87 A257 L322 M426
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S262
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:4by0, PDBe:4by0, PDBj:4by0
PDBsum4by0
PubMed24900854
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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