Structure of PDB 6vhp Chain A Binding Site BS01

Receptor Information
>6vhp Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGAEYHAEKVPIKWMALESILHRIYTHQSDVWSY
GVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKC
WMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDMHLPSLMDEEDMDDVV
DADEYLIP
Ligand information
Ligand IDQP1
InChIInChI=1S/C27H28FN5O3S/c1-4-24(34)30-20-9-10-22(36-3)21(16-20)31-23-15-18(11-12-29-23)26-25(17-5-7-19(28)8-6-17)32-27(33-26)37-14-13-35-2/h5-12,15-16H,4,13-14H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyROSRKSKXAAIZOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SCCOC)nc3c4ccc(F)cc4)c1
ACDLabs 12.01c1c(ccc(c1)F)c4c(c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC)n4
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SCCOC)c4ccc(cc4)F)OC
FormulaC27 H28 F N5 O3 S
NameN-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
ChEMBL
DrugBank
ZINC
PDB chain6vhp 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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PDB6vhp Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		L718 F723 V726 A743 K745 T790 M793 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L23 F28 V31 A48 K50 T95 M98 G101 C102 D105 L149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D142 A144 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vhp, PDBe:6vhp, PDBj:6vhp
PDBsum6vhp
PubMed32243152
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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