Structure of PDB 5j9z Chain A Binding Site BS01

Receptor Information
>5j9z Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTF
GSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPK
FRELIIEFSKMARDPQRYLVIQGDERMMDDVVDADEYLIPQ
Ligand information
Ligand ID6HJ
InChIInChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1
InChIKeyKFYRXHYWURCCBT-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N
OpenEye OEToolkits 2.0.4Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N
CACTVS 3.385Cn1cc(c2ccccc12)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
CACTVS 3.385Cn1cc(c2ccccc12)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
ACDLabs 12.01c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N
FormulaC22 H23 N7 O
Name(R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
ChEMBLCHEMBL4094959
DrugBank
ZINCZINC000584904734
PDB chain5j9z 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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PDB5j9z Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A743 K745 M790 M793 C797 R841 L844
Binding residue
(residue number reindexed from 1)		A48 K50 M95 M98 C102 R146 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Ki=16nM
BindingDB: IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160
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:5j9z, PDBe:5j9z, PDBj:5j9z
PDBsum5j9z
PubMed27496389
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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