Structure of PDB 8hy7 Chain A Binding Site BS01

Receptor Information
>8hy7 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ETSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSK
PYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRE
LIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLIP
Ligand information
Ligand IDNSO
InChIInChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34)
InChIKeyKDWNVZXLHSMELQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3nc4ccc(cc4c(n3)Nc5cccc(c5)NC(=O)C=C)F
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2
FormulaC28 H28 F N7 O
Name~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8hy7 Chain A Residue 1102 [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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PDB8hy7 The crystal structure of EGFR kinase domain(T790M/L858R) in complex with compound 28f
Resolution2.91 Å
Binding residue
(original residue number in PDB)		A743 Q791 M793 P794 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		A48 Q92 M94 P95 G97 C98 D101 L145
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:8hy7, PDBe:8hy7, PDBj:8hy7
PDBsum8hy7
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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