Structure of PDB 2j6m Chain A Binding Site BS01

Receptor Information
>2j6m Chain A (length=306) 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
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDDEEDMDDVVDAD
EYLIPQ
Ligand information
Ligand IDAEE
InChIInChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
InChIKeyOONFNUWBHFSNBT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5
ACDLabs 10.04n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3
CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5
FormulaC27 H32 N6
Name6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
ChEMBLCHEMBL587723
DrugBankDB12558
ZINCZINC000022453679
PDB chain2j6m Chain A Residue 2021 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j6m Structures of Lung Cancer-Derived Egfr Mutants and Inhibitor Complexes: Mechanism of Activation and Insights Into Differential Inhibitor Sensitivity
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A743 T790 M793 P794 G796 E804 L844
Binding residue
(residue number reindexed from 1)		A47 T94 M97 P98 G100 E108 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,Kd=10.9nM
BindingDB: Kd=5.3nM,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159 G178
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:2j6m, PDBe:2j6m, PDBj:2j6m
PDBsum2j6m
PubMed17349580
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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