Structure of PDB 4ck8 Chain A Binding Site BS02

Receptor Information
>4ck8 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 information
Ligand IDLFD
InChIInChI=1S/C28H25Cl4N5O2/c29-19-1-7-23(25(31)15-19)27(17-35-10-9-33-18-35)39-28(38)34-20-2-4-21(5-3-20)36-11-13-37(14-12-36)22-6-8-24(30)26(32)16-22/h1-10,15-16,18,27H,11-14,17H2,(H,34,38)/t27-/m0/s1
InChIKeyRKYWJGOKHMLHHS-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385Clc1ccc([C@H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
ACDLabs 12.01Clc1ccc(cc1Cl)N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)Cn4ccnc4)CC5
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl
CACTVS 3.385Clc1ccc([CH](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
FormulaC28 H25 Cl4 N5 O2
Name(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
ChEMBLCHEMBL3318325
DrugBank
ZINCZINC000098209109
PDB chain4ck8 Chain A Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ck8 Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		I45 F48 G49 F110 P210 V213 F290 A291 T295 M460
Binding residue
(residue number reindexed from 1)		I17 F20 G21 F82 P182 V185 F261 A262 T266 M431
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ck8, PDBe:4ck8, PDBj:4ck8
PDBsum4ck8
PubMed25033013
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

[Back to BioLiP]