Structure of PDB 6gqo Chain A Binding Site BS01

Receptor Information
>6gqo Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTA
TCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGG
PLMVIVEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSF
QVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYV
RKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVK
IDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHL
GNLLQANA
Ligand information
Ligand IDF82
InChIInChI=1S/C25H27N5O5/c1-15(2)30-13-17(12-28-30)29-24(31)8-16-6-7-18(9-21(16)32-3)35-25-19-10-22(33-4)23(34-5)11-20(19)26-14-27-25/h6-7,9-15H,8H2,1-5H3,(H,29,31)
InChIKeyINYIBEJMXPAZLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1cc(cn1)NC(=O)Cc2ccc(cc2OC)Oc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc4cnn(c4)C(C)C
FormulaC25 H27 N5 O5
Name2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide
ChEMBLCHEMBL4212563
DrugBank
ZINC
PDB chain6gqo Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gqo Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 K868 E885 L889 V916 F918 C919 L1035 C1045 D1046 F1047
Binding residue
(residue number reindexed from 1)		L30 V38 A56 K58 E75 L79 V106 F108 C109 L175 C185 D186 F187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D168 R172 N173 D186
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:6gqo, PDBe:6gqo, PDBj:6gqo
PDBsum6gqo
PubMed30204441
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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