Structure of PDB 6s9b Chain A Binding Site BS01

Receptor Information
>6s9b Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLLKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFG
SKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKF
RELIIEFSKMARDPQRYLVIQGDERMHLPDDVVDADEYLIP
Ligand information
Ligand IDL1H
InChIInChI=1S/C23H21FN4O2/c1-23(2,30)14-28-20-8-4-3-7-19(20)26-22(28)27-21(29)17-10-16(11-18(24)12-17)15-6-5-9-25-13-15/h3-13,30H,14H2,1-2H3,(H,26,27,29)
InChIKeyDJZWMTBYRCKZMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(Cn1c2ccccc2nc1NC(=O)c3cc(cc(c3)F)c4cccnc4)O
CACTVS 3.385CC(C)(O)Cn1c(NC(=O)c2cc(F)cc(c2)c3cccnc3)nc4ccccc14
FormulaC23 H21 F N4 O2
Name3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide
ChEMBLCHEMBL4591327
DrugBank
ZINC
PDB chain6s9b Chain A Residue 1101 [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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PDB6s9b Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 E762 M790 Q791 M793 P794 G796 L844 T854
Binding residue
(residue number reindexed from 1)		L22 A47 K49 E63 M91 Q92 M94 P95 G97 L145 T155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,IC50=2100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 R142 N143 D156
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:6s9b, PDBe:6s9b, PDBj:6s9b
PDBsum6s9b
PubMed31689114
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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