Structure of PDB 6d8e Chain A Binding Site BS01

Receptor Information
>6d8e 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]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELRPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLGAEYHAEKVPIKWMALESILHRIYTHQSDVWSYGVTV
WELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMID
ADSRPKFRELIIEFSKMARDPQRYLVIQGDMHLPSLMDEEDMDDVVDADE
YLIP
Ligand information
Ligand IDFZP
InChIInChI=1S/C25H24FN7O3/c1-3-23(34)28-19-5-4-6-20(15-19)33(25(35)36-16-17-7-9-18(26)10-8-17)22-11-13-27-24(30-22)29-21-12-14-32(2)31-21/h4-15H,3,16H2,1-2H3,(H,28,34)(H,27,29,30,31)
InChIKeyRAWSYDZNFQZYFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)N(c2ccnc(n2)Nc3ccn(n3)C)C(=O)OCc4ccc(cc4)F
CACTVS 3.385CCC(=O)Nc1cccc(c1)N(C(=O)OCc2ccc(F)cc2)c3ccnc(Nc4ccn(C)n4)n3
ACDLabs 12.01c1(ccn(n1)C)Nc4nc(N(C(=O)OCc2ccc(F)cc2)c3cccc(c3)NC(CC)=O)ccn4
FormulaC25 H24 F N7 O3
Name(4-fluorophenyl)methyl {2-[(1-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl}[3-(propanoylamino)phenyl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6d8e 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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PDB6d8e Discovery of a Highly Potent and Broadly Effective Epidermal Growth Factor Receptor and HER2 Exon 20 Insertion Mutant Inhibitor.
Resolution2.537 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 L788 I789 T790 M793 G796 C797 R841 L844
Binding residue
(residue number reindexed from 1)		L23 A48 K50 L89 I90 T91 M94 G97 C98 R142 L145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.47,IC50=340nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 A140 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6d8e, PDBe:6d8e, PDBj:6d8e
PDBsum6d8e
PubMed29978938
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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