Structure of PDB 3bel Chain A Binding Site BS01

Receptor Information
>3bel Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPVKIPVAIKELKANKEILD
EAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGS
QYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKL
LGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIP
ASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFS
KMARDPQRYLVIQGDERNFYRALMVVDADE
Ligand information
Ligand IDPOX
InChIInChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+
InChIKeyKSGYKTRNRCPDHT-KVSWJAHQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4\C=N\OCCOC
CACTVS 3.341COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2
OpenEye OEToolkits 1.5.0COCCON=Cc1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
OpenEye OEToolkits 1.5.0COCCO/N=C/c1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N
CACTVS 3.341COCCON=Cc1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2
FormulaC22 H22 F N7 O2
Name4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
ChEMBLCHEMBL255237
DrugBank
ZINCZINC000016052679
PDB chain3bel 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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PDB3bel Discovery of novel 4-amino-6-arylaminopyrimidine-5-carbaldehyde oximes as dual inhibitors of EGFR and ErbB-2 protein tyrosine kinases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A743 K745 C775 R776 L788 T790 M793 D800 L844 T854 D855 F856
Binding residue
(residue number reindexed from 1)		A38 K40 C64 R65 L77 T79 M82 D89 L133 T143 D144 F145
Annotation score1
Binding affinityMOAD: ic50=0.014uM
PDBbind-CN: -logKd/Ki=7.85,IC50=0.014uM
BindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
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:3bel, PDBe:3bel, PDBj:3bel
PDBsum3bel
PubMed18508264
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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