Structure of PDB 5gty Chain A Binding Site BS01

Receptor Information
>5gty Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
KANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVR
EHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKI
TDFGLAKLLGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
Ligand information
Ligand ID816
InChIInChI=1S/C26H26ClN7O2/c1-3-22(35)33-11-5-8-19(13-33)34-26-23(25(28)29-15-30-26)24(32-34)17-9-10-21(20(27)12-17)36-14-18-7-4-6-16(2)31-18/h3-4,6-7,9-10,12,15,19H,1,5,8,11,13-14H2,2H3,(H2,28,29,30)/t19-/m1/s1
InChIKeyIQSSEXXITFEXLL-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
OpenEye OEToolkits 2.0.6Cc1cccc(n1)COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N
OpenEye OEToolkits 2.0.6Cc1cccc(n1)COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N
CACTVS 3.385Cc1cccc(COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)n1
FormulaC26 H26 Cl N7 O2
Name1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(6-methylpyridin-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain5gty Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5gty Discovery and characterization of a novel irreversible EGFR mutants selective and potent kinase inhibitor CHMFL-EGFR-26 with a distinct binding mode.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		G719 V726 A743 I744 K745 R776 L777 M790 M793 G796 C797 R841 L844 D855
Binding residue
(residue number reindexed from 1)		G20 V27 A44 I45 K46 R73 L74 M87 M90 G93 C94 R138 L141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=19.01nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5gty, PDBe:5gty, PDBj:5gty
PDBsum5gty
PubMed28407693
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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