Structure of PDB 6s9c Chain A Binding Site BS01

Receptor Information
>6s9c Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVA
IKELRTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGRAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWEL
MTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADS
RPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPEEDMDDVVDADEYLI
P
Ligand information
Ligand IDL1K
InChIInChI=1S/C23H22N4O2/c1-23(2,29)15-27-20-11-7-6-10-18(20)25-22(27)26-21(28)17-12-13-24-19(14-17)16-8-4-3-5-9-16/h3-14,29H,15H2,1-2H3,(H,25,26,28)
InChIKeyUDMIRQWCOXFLHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)Cn1c(NC(=O)c2ccnc(c2)c3ccccc3)nc4ccccc14
OpenEye OEToolkits 2.0.7CC(C)(Cn1c2ccccc2nc1NC(=O)c3ccnc(c3)c4ccccc4)O
FormulaC23 H22 N4 O2
Name~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide
ChEMBLCHEMBL4434788
DrugBank
ZINC
PDB chain6s9c 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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PDB6s9c Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 M790 Q791 M793 P794 G796 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L25 F30 A50 M95 Q96 M98 P99 G101 L149 T159 D160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,IC50=267nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D142 R146 N147 D160
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:6s9c, PDBe:6s9c, PDBj:6s9c
PDBsum6s9c
PubMed31689114
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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