Structure of PDB 2itp Chain A Binding Site BS01

Receptor Information
>2itp Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLSSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDMDEEDMDDVVDA
DEYLI
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 chain2itp Chain A Residue 2019 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2itp Structures of Lung Cancer-Derived Egfr Mutants and Inhibitor Complexes: Mechanism of Activation and Insights Into Differential Inhibitor Sensitivity
Resolution2.74 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 T790 Q791 M793 G796 E804 L844
Binding residue
(residue number reindexed from 1)		L22 A47 K49 T94 Q95 M97 G100 E108 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.95,Kd=11.3nM
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:2itp, PDBe:2itp, PDBj:2itp
PDBsum2itp
PubMed17349580
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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