Structure of PDB 8a2b Chain A Binding Site BS01

Receptor Information
>8a2b Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDY
VREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHV
KITDFGRVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQGDERMHLP
Ligand information
Ligand IDKY9
InChIInChI=1S/C35H33F3N6O3S/c36-35(37,38)28-17-25(8-5-22-3-6-23(7-4-22)18-42-13-9-24(20-45)10-14-42)16-26-27(28)19-44(33(26)47)31(32(46)41-34-39-11-15-48-34)30-29-2-1-12-43(29)21-40-30/h3-4,6-7,11,15-17,21,24,31,45H,1-2,9-10,12-14,18-20H2,(H,39,41,46)/t31-/m1/s1
InChIKeyPPUARJAODGRSLP-WJOKGBTCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)[C@H](c5c6n(cn5)CCC6)C(=O)Nc7nccs7
CACTVS 3.385OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[C@@H](C(=O)Nc5sccn5)c6ncn7CCCc67
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(CC2)CO)C#Cc3cc4c(c(c3)C(F)(F)F)CN(C4=O)C(c5c6n(cn5)CCC6)C(=O)Nc7nccs7
CACTVS 3.385OCC1CCN(CC1)Cc2ccc(cc2)C#Cc3cc4C(=O)N(Cc4c(c3)C(F)(F)F)[CH](C(=O)Nc5sccn5)c6ncn7CCCc67
FormulaC35 H33 F3 N6 O3 S
Name(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-3-oxidanylidene-7-(trifluoromethyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8a2b 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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PDB8a2b Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		F723 A743 K745 L747 I759 E762 A763 M766 C775 L788 T790 D855 F856 R858
Binding residue
(residue number reindexed from 1)		F22 A42 K44 L46 I58 E61 A62 M65 C74 L87 T89 D154 F155 R157
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8a2b, PDBe:8a2b, PDBj:8a2b
PDBsum8a2b
PubMed36178776
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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