Structure of PDB 6gql Chain B Binding Site BS01

Receptor Information
>6gql Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLK
PSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYG
DLLNFLRRKRDEFVPYKFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAA
RNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSV
YTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYA
PAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
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 chain6gql 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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PDB6gql 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.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 K623 E640 V654 Y672 C673 L799 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L19 V27 A45 K47 E64 V78 Y96 C97 L154 C164 D165 F166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D147 R151 N152 D165
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:6gql, PDBe:6gql, PDBj:6gql
PDBsum6gql
PubMed30204441
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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