Structure of PDB 5gty Chain E Binding Site BS01

Receptor Information
>5gty Chain E (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
NKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREH
KDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD
FGLAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDG
IPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIE
FSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDAD
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 E 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 S720 V726 A743 K745 C775 L788 M790 M793 G796 C797 T854 D855
Binding residue
(residue number reindexed from 1)		G19 S20 V26 A43 K45 C70 L83 M85 M88 G91 C92 T149 D150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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

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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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