Structure of PDB 6v6k Chain A Binding Site BS01

Receptor Information
>6v6k Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDMHLPSPTDSNFYRALMDEEDMDDVVDAD
Ligand information
Ligand IDQQJ
InChIInChI=1S/C25H24FN5O2S/c1-4-22(32)28-18-9-10-20(33-2)19(14-18)29-21-13-16(11-12-27-21)24-23(30-25(31-24)34-3)15-5-7-17(26)8-6-15/h5-14H,4H2,1-3H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyMALZDUNFVXBWQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC
ACDLabs 12.01c1(ccc(cc1)c4c(c3cc(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)F
CACTVS 3.385CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1
FormulaC25 H24 F N5 O2 S
NameN-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
ChEMBLCHEMBL4094927
DrugBank
ZINC
PDB chain6v6k Chain A Residue 1202 [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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PDB6v6k Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 L788 I789 M790 M793 P794 G796 C797 R841 L844
Binding residue
(residue number reindexed from 1)		L19 V27 A44 K46 L89 I90 M91 M94 P95 G97 C98 R142 L145
Annotation score1
Binding affinityBindingDB: IC50=<1nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6v6k, PDBe:6v6k, PDBj:6v6k
PDBsum6v6k
PubMed32243152
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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