Structure of PDB 4coh Chain B Binding Site BS02

Receptor Information
>4coh Chain B (length=445) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTDPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSAR
CREARAELQKILGEIIVAREKETSDLLGGLLKAVYRDGTRMSLHEVCGMI
VAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNV
MDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPL
LSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTI
LATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKKLP
Ligand information
Ligand IDT9H
InChIInChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1
InChIKeyNWMLUXULVUDWBD-MUUNZHRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6
CACTVS 3.385Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)S(=O)(=O)c6cccs6
CACTVS 3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
ACDLabs 12.01O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6
FormulaC31 H29 F N6 O4 S2
Name2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000098209438
PDB chain4coh 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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PDB4coh Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives
Resolution2.08 Å
Binding residue
(original residue number in PDB)		F48 I72 F110 Y116 F214 A291 L356 M360 M460
Binding residue
(residue number reindexed from 1)		F20 I44 F82 Y88 F186 A256 L321 M325 M425
Annotation score1
Binding affinityMOAD: Kd~10nM
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S261
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:4coh, PDBe:4coh, PDBj:4coh
PDBsum4coh
PubMed24771705
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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