Structure of PDB 6s8a Chain A Binding Site BS01

Receptor Information
>6s8a Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
SLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDESNFYRALMDEE
DMDDVVDADEYLI
Ligand information
Ligand IDL0N
InChIInChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyGYFHWHMKICJOJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
FormulaC30 H36 N6 O2
Name~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
ChEMBLCHEMBL5220529
DrugBank
ZINC
PDB chain6s8a Chain A Residue 1102 [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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PDB6s8a Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 M790 Q791 M793 G796 L844
Binding residue
(residue number reindexed from 1)		L22 V30 A47 M94 Q95 M97 G100 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.07,IC50=8.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 R841 N842 D855
Catalytic site (residue number reindexed from 1) D141 R145 N146 D159
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:6s8a, PDBe:6s8a, PDBj:6s8a
PDBsum6s8a
PubMed31857889
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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