Structure of PDB 8f1z Chain A Binding Site BS01

Receptor Information
>8f1z Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVA
IKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDEEDMD
DVVDADEYLI
Ligand information
Ligand IDX9B
InChIInChI=1S/C24H27ClN4O4/c1-24(2,32-4)13-33-18-12-26-10-8-14(18)20-21(19-16(28-20)9-11-27-23(19)30)29-17-7-5-6-15(25)22(17)31-3/h5-8,10,12,28-29H,9,11,13H2,1-4H3,(H,27,30)
InChIKeyLYHHSOLAJMTQKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC
CACTVS 3.385COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC
ACDLabs 12.01CC(C)(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC
FormulaC24 H27 Cl N4 O4
Name(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBL
DrugBank
ZINC
PDB chain8f1z 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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PDB8f1z EGFR kinase in complex with Bayer #33
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F723 A743 K745 M766 L788 T790 L792 M793 C797 L844 T854 D855
Binding residue
(residue number reindexed from 1)		F30 A50 K52 M70 L92 T94 L96 M97 C101 L148 T158 D159
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:8f1z, PDBe:8f1z, PDBj:8f1z
PDBsum8f1z
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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