Structure of PDB 8f1h Chain A Binding Site BS01

Receptor Information
>8f1h Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMDEEDMDDVV
DADEYLI
Ligand information
Ligand IDX9H
InChIInChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
InChIKeyMKCYPWYURWOKST-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
OpenEye OEToolkits 2.0.7CC1=C[C@@H](Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
CACTVS 3.385CC1=C[CH](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
OpenEye OEToolkits 2.0.7CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
CACTVS 3.385CC1=C[C@@H](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
FormulaC23 H20 N6 O
NameN-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
ChEMBLCHEMBL4650281
DrugBank
ZINC
PDB chain8f1h 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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PDB8f1h EGFR kinase in complex with TAS6417 (CLN-081)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 F723 V726 A743 M766 L788 T790 L792 M793 C797 R841 L844 T854
Binding residue
(residue number reindexed from 1)		L22 F27 V30 A47 M70 L92 T94 L96 M97 C101 R145 L148 T158
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8f1h, PDBe:8f1h, PDBj:8f1h
PDBsum8f1h
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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