Structure of PDB 6gqk Chain B Binding Site BS01

Receptor Information
>6gqk Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVA
VKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITE
YCCYGDLLNFLRRKRDEFVPYKVDFLTLEHLLSFSYQVAKGMAFLASKNC
IHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAP
ESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFR
MSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand IDF88
InChIInChI=1S/C23H23N5O4/c1-4-28-13-15(12-26-28)9-22(29)27-16-5-7-17(8-6-16)32-23-18-10-20(30-2)21(31-3)11-19(18)24-14-25-23/h5-8,10-14H,4,9H2,1-3H3,(H,27,29)
InChIKeyLQRLWWAVCUCERB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CC(=O)Nc2ccc(cc2)Oc3c4cc(c(cc4ncn3)OC)OC
CACTVS 3.385CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
FormulaC23 H23 N5 O4
Name~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide
ChEMBLCHEMBL4213606
DrugBank
ZINC
PDB chain6gqk Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gqk 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.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 K623 Y672 C673 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L24 V32 A50 K52 Y101 C102 L161 C171 D172 F173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D154 R158 N159 D172
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:6gqk, PDBe:6gqk, PDBj:6gqk
PDBsum6gqk
PubMed30204441
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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