Structure of PDB 4li5 Chain A Binding Site BS01

Receptor Information
>4li5 Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPV
AIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQL
MPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARN
VLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYT
HQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTID
VYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDEDDVVDAD
EYLIPQ
Ligand information
Ligand ID1WY
InChIInChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyWBICYBFULYQLHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC
FormulaC22 H20 Cl N5 O2
NameN-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
ChEMBL
DrugBank
ZINCZINC000095921177
PDB chain4li5 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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PDB4li5 Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR).
Resolution2.64 Å
Binding residue
(original residue number in PDB)		L718 G719 F723 V726 A743 M793 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L26 G27 F31 V34 A51 M101 G104 C105 D108 L152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.26,IC50=0.55uM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D145 A147 R149 N150 D163 G182
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:4li5, PDBe:4li5, PDBj:4li5
PDBsum4li5
PubMed23930994
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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