Structure of PDB 6gqj Chain B Binding Site BS01

Receptor Information
>6gqj Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVA
VKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITE
YCCYGDLLNFLRRKRDEFVPYKDFLTLEHLLSFSYQVAKGMAFLASKNCI
HRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPE
SIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRM
SSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
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 chain6gqj 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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PDB6gqj 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.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 K623 E640 L644 T670 Y672 C673 G676 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L24 V32 A50 K52 E69 L73 T99 Y101 C102 G105 L160 C170 D171 F172
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D153 R157 N158 D171
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:6gqj, PDBe:6gqj, PDBj:6gqj
PDBsum6gqj
PubMed30204441
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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