Structure of PDB 6gqm Chain A Binding Site BS01

Receptor Information
>6gqm Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAM
TVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLV
ITEYCCYGDLLNFLRRKRDEFVPYLYKDFLTLEHLLSFSYQVAKGMAFLA
SKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVK
WMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIK
EGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand IDF8H
InChIInChI=1S/C24H26FN7O3/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29)
InChIKeyFLJOFQUXYAWOPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(nn4)C(C)C)cc3)ncnc2c1
OpenEye OEToolkits 2.0.6CC(C)c1cn(nn1)CC(=O)Nc2ccc(cc2)Nc3c4c(cc(cc4F)OCCOC)ncn3
FormulaC24 H26 F N7 O3
Name~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide
ChEMBLCHEMBL4216473
DrugBank
ZINC
PDB chain6gqm Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gqm 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L595 V603 A621 K623 E640 V654 Y672 C673 C674 Y675 G676 L799 I808 C809 D810 F811
Binding residue
(residue number reindexed from 1)		L27 V35 A53 K55 E72 V86 Y104 C105 C106 Y107 G108 L165 I174 C175 D176 F177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.48,IC50>33.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D792 R796 N797 D810
Catalytic site (residue number reindexed from 1) D158 R162 N163 D176
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:6gqm, PDBe:6gqm, PDBj:6gqm
PDBsum6gqm
PubMed30204441
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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