Structure of PDB 4i23 Chain A Binding Site BS01

Receptor Information
>4i23 Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEAPNQALLRILKETEFKKIKVLGSGTVYKGLWIPEGEKVKIPVAIKEL
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWS
YGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVK
CWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDMDDVVDAD
EYLI
Ligand information
Ligand ID1C9
InChIInChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
InChIKeyLVXJQMNHJWSHET-AATRIKPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.370COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN4CCCCC4
OpenEye OEToolkits 1.7.6COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.370COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN4CCCCC4
ACDLabs 12.01Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
FormulaC24 H25 Cl F N5 O2
Name(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide;
Dacomitinib
ChEMBLCHEMBL2110732
DrugBankDB11963
ZINCZINC000072266312
PDB chain4i23 Chain A Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i23 Insights into the Aberrant Activity of Mutant EGFR Kinase Domain and Drug Recognition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 L788 T790 L792 M793 G796
Binding residue
(residue number reindexed from 1)		L24 A46 K48 L89 T91 L93 M94 G97
Annotation score1
Binding affinityBindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 G175
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:4i23, PDBe:4i23, PDBj:4i23
PDBsum4i23
PubMed23273428
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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