Structure of PDB 6gqq Chain A Binding Site BS01

Receptor Information
>6gqq Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDEHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDKTATC
RTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPL
MVIVEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQV
AKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRK
GDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKID
EEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGN
LLQAN
Ligand information
Ligand IDF8B
InChIInChI=1S/C23H24N6O4/c1-14(2)19-11-29(28-27-19)12-22(30)26-15-5-7-16(8-6-15)33-23-17-9-20(31-3)21(32-4)10-18(17)24-13-25-23/h5-11,13-14H,12H2,1-4H3,(H,26,30)
InChIKeyVOSCKXNNVDOPMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)c2cc1OC
FormulaC23 H24 N6 O4
Name~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
ChEMBLCHEMBL4214769
DrugBank
ZINC
PDB chain6gqq 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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PDB6gqq 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.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		L840 V848 A866 K868 L889 V916 C919 L1035 I1044 C1045 D1046
Binding residue
(residue number reindexed from 1)		L28 V36 A54 K56 L77 V104 C107 L173 I182 C183 D184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1028 R1032 N1033 D1046
Catalytic site (residue number reindexed from 1) D166 R170 N171 D184
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:6gqq, PDBe:6gqq, PDBj:6gqq
PDBsum6gqq
PubMed30204441
UniProtP35968|VGFR2_HUMAN Vascular endothelial growth factor receptor 2 (Gene Name=KDR)

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