Structure of PDB 8g63 Chain A Binding Site BS01

Receptor Information
>8g63 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGTVYKGLWIPEGEKVKIPVAIKELR
PKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYV
REHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVK
ITDFGLAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYD
GIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELII
EFSKMARDPQRYLVIQGDDMDDVVDADEYL
Ligand information
Ligand IDYXT
InChIInChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
InChIKeyXPPBBJCBDOEXDN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(C)C)c4ccc(cc4)F)nc1N
ACDLabs 12.01Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
CACTVS 3.385CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3c4ccc(F)cc4)C(C)(C)C
FormulaC24 H29 F N6
Nameralimetinib;
(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
ChEMBLCHEMBL2364626
DrugBankDB11787
ZINCZINC000034630490
PDB chain8g63 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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PDB8g63 A drug's target is not necessarily what causes anti-cancer activity
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 M766 L788 I789 T790 M793 L844
Binding residue
(residue number reindexed from 1)		V28 A45 K47 M64 L86 I87 T88 M91 L142
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
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Biological Process
External links
PDB RCSB:8g63, PDBe:8g63, PDBj:8g63
PDBsum8g63
PubMed37827156
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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