Structure of PDB 3tik Chain C Binding Site BS02

Receptor Information
>3tik Chain C (length=450) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKLPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRV
TIVGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQL
NFLAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIIN
TACQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSA
RCHEARTELQKILSEIIIARKEEEVNKDSSTSDLLSGLLSAVYRDGTPMS
LHEVCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFP
AQLNYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKG
DIIACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKF
GLLQVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
Ligand information
Ligand IDJKF
InChIInChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3/t28-/m1/s1
InChIKeyKVNUNQVIQXLHFU-MUUNZHRXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)OC
CACTVS 3.370CO[C](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C
CACTVS 3.370CO[C@](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C
OpenEye OEToolkits 1.7.2Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)OC
ACDLabs 12.01Clc1ccc(cc1)C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F)c4)c5cncn5C
FormulaC28 H22 Cl F2 N3 O2
Name6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000049087971
PDB chain3tik Chain C Residue 490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tik Pharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y103 F105 F110 Y116 F290 A291 M460 V461
Binding residue
(residue number reindexed from 1)		Y76 F78 F83 Y89 F263 A264 M433 V434
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.70: Transferred entry: 1.14.14.154.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase 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:0016125 sterol metabolic process
GO:0044091 membrane biogenesis
Cellular Component
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3tik, PDBe:3tik, PDBj:3tik
PDBsum3tik
PubMed22777048
UniProtQ385E8

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