Structure of PDB 5x2k Chain A Binding Site BS01

Receptor Information
>5x2k Chain A (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGC
LLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKT
PQHVKITDFGLAKLLGAEEGGKVPIKWMALESILHRIYTHQSDVWSYGVT
VWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMI
DADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDSNFYRALMDEED
MDDVVDADEYLIPQ
Ligand information
Ligand ID0UN
InChIInChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyITTRLTNMFYIYPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
ACDLabs 11.02O=C(\C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
FormulaC25 H27 Cl N6 O3
NameN-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBLCHEMBL1229592
DrugBank
ZINCZINC000052509385
PDB chain5x2k Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x2k Structural insights into drug development strategy targeting EGFR T790M/C797S.
Resolution3.201 Å
Binding residue
(original residue number in PDB)		L718 M793 P794 G796 L844
Binding residue
(residue number reindexed from 1)		L23 M96 P97 G99 L147
Annotation score1
Binding affinityBindingDB: IC50=<1nM,Kd=1.2nM,EC50=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
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:5x2k, PDBe:5x2k, PDBj:5x2k
PDBsum5x2k
PubMed29568384
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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