Structure of PDB 6v6k Chain E Binding Site BS01

Receptor Information
>6v6k Chain E (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKLLGAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFG
SKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKF
RELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVV
DAD
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 E 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 L792 M793 G796 C797 R841 L844
Binding residue
(residue number reindexed from 1)		L18 V26 A43 K45 L88 I89 M90 L92 M93 G96 C97 R141 L144
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) D137 R141 N142 D155
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:6v6k, PDBe:6v6k, PDBj:6v6k
PDBsum6v6k
PubMed32243152
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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