Structure of PDB 4g5j Chain A Binding Site BS03

Receptor Information
>4g5j Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSTVYKGLWIPEGEKVKIPVAIKEKEI
LDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNI
GSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLA
KLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMT
FGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRP
KFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDD
VVDADEY
Ligand information
Ligand ID0WM
InChIInChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
InChIKeyULXXDDBFHOBEHA-CWDCEQMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC=CC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
OpenEye OEToolkits 1.7.6CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
ACDLabs 12.01Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
CACTVS 3.370CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4
CACTVS 3.370CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4
FormulaC24 H25 Cl F N5 O3
Name(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide;
Afatinib
ChEMBLCHEMBL1173655
DrugBankDB08916
ZINCZINC000003976838
PDB chain4g5j Chain A Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g5j Target Binding Properties and Cellular Activity of Afatinib (BIBW 2992), an Irreversible ErbB Family Blocker.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R986 M987 H988
Binding residue
(residue number reindexed from 1)		R277 M278 H279
Annotation score1
Binding affinityBindingDB: IC50=0.500000nM,Kd=0.120000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 G165
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:4g5j, PDBe:4g5j, PDBj:4g5j
PDBsum4g5j
PubMed22888144
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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