Structure of PDB 3cpc Chain B Binding Site BS01

Receptor Information
>3cpc Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPYDASKWEFPRDRLKLGKPLGQVIEADAFGIDKTATCRTVAVKMLATHS
EHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTY
LRSKRNEFVPYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNIL
LSEKNVVKICDFGLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGA
SPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTF
SELVEHLGNLLQ
Ligand information
Ligand IDC52
InChIInChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
InChIKeyHXUZQEYFKAZBPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4c(c3)cnc(n4)N
CACTVS 3.341CC1=C(C(=O)N(C=C1)c2cccc(c2)C(F)(F)F)c3ccc4nc(N)ncc4c3
ACDLabs 10.04FC(F)(F)c1cc(ccc1)N2C=CC(=C(C2=O)c4cc3cnc(nc3cc4)N)C
FormulaC21 H15 F3 N4 O
Name3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one
ChEMBLCHEMBL504805
DrugBankDB07528
ZINCZINC000016052721
PDB chain3cpc Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cpc Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V848 A866 K868 E885 V899 T916 C919 L1035 I1044 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		V24 A42 K44 E58 V72 T89 C92 L150 I159 C160 D161 F162
Annotation score1
Binding affinityBindingDB: IC50=>5000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 A1030 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D143 A145 R147 N148 D161
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:3cpc, PDBe:3cpc, PDBj:3cpc
PDBsum3cpc
PubMed18447379
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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