Structure of PDB 1xkk Chain A Binding Site BS01

Receptor Information
>1xkk Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELREKANKEI
LDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNI
GSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLA
KLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDG
IPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIE
FSKMARDPQRYLVIQGDERMSNFYRALMDEVVDADEYLI
Ligand information
Ligand IDFMM
InChIInChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
InChIKeyBCFGMOOMADDAQU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cccc(c1)COc2ccc(cc2Cl)Nc5ncnc4c5cc(c3oc(cc3)CNCCS(=O)(=O)C)cc4
CACTVS 3.341C[S](=O)(=O)CCNCc1oc(cc1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
OpenEye OEToolkits 1.5.0CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F
FormulaC29 H26 Cl F N4 O4 S
NameN-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE
ChEMBLCHEMBL554
DrugBankDB01259
ZINCZINC000001550477
PDB chain1xkk Chain A Residue 91 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xkk A unique structure for epidermal growth factor receptor bound to GW572016 (Lapatinib): relationships among protein conformation, inhibitor off-rate, and receptor activity in tumor cells.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A743 K745 M766 C775 R776 L788 T790 M793 L799 D800 L844 T854 D855 F856
Binding residue
(residue number reindexed from 1)		A38 K40 M57 C66 R67 L79 T81 M84 L90 D91 L135 T145 D146 F147
Annotation score1
Binding affinityMOAD: Ki=3nM
PDBbind-CN: -logKd/Ki=8.52,Ki=3nM
BindingDB: IC50=11nM,Kd=1.2nM,Ki=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) N756 I759 D837 A839 R841 N842 V843 D855 G911
Catalytic site (residue number reindexed from 1) N47 I50 D128 A130 R132 N133 V134 D146 G194
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:1xkk, PDBe:1xkk, PDBj:1xkk
PDBsum1xkk
PubMed15374980
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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