Structure of PDB 3ug2 Chain A Binding Site BS01

Receptor Information
>3ug2 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLSSGTVYKGLWIPEGEKVKIPVAIKESPK
ANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVRE
HKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKIT
DFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTV
WELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMID
ADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLEDMDDVVDADEYLI
Ligand information
Ligand IDIRE
InChIInChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKeyXGALLCVXEZPNRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
CACTVS 3.385COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
FormulaC22 H24 Cl F N4 O3
NameGefitinib
ChEMBLCHEMBL939
DrugBankDB00317
ZINCZINC000019632614
PDB chain3ug2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ug2 Structural basis for the altered drug sensitivities of non-small cell lung cancer-associated mutants of human epidermal growth factor receptor
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S719 A743 K745 L788 M790 M793 D800
Binding residue
(residue number reindexed from 1)		S23 A44 K46 L84 M86 M89 D96
Annotation score1
Binding affinityMOAD: Kd=5.6nM
PDBbind-CN: -logKd/Ki=8.25,Kd=5.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 G170
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
View graph for
Biological Process
External links
PDB RCSB:3ug2, PDBe:3ug2, PDBj:3ug2
PDBsum3ug2
PubMed22349823
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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