Structure of PDB 4rj6 Chain A Binding Site BS01

Receptor Information
>4rj6 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLI
Ligand information
Ligand ID3R0
InChIInChI=1S/C19H21N9O/c1-29-13-3-6-28(7-4-13)19-20-5-2-16(27-19)26-17-8-14-15(11-21-17)25-18(24-14)12-9-22-23-10-12/h2,5,8-11,13H,3-4,6-7H2,1H3,(H,22,23)(H,24,25)(H,20,21,26,27)
InChIKeyCBLSWPLVIPVELR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(C)C5CCN(c1nccc(n1)Nc3ncc2nc(nc2c3)c4cnnc4)CC5
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)[nH]c(n4)c5c[nH]nc5
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4nc([nH]c4cn3)c5c[nH]nc5)n2
FormulaC19 H21 N9 O
NameN-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine
ChEMBLCHEMBL3354185
DrugBank
ZINCZINC000219083123
PDB chain4rj6 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4rj6 Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L718 G719 A743 E762 M790 Q791 M793 L844 D855
Binding residue
(residue number reindexed from 1)		L22 G23 A47 E62 M90 Q91 M93 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.12,IC50=76nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155
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
View graph for
Biological Process
External links
PDB RCSB:4rj6, PDBe:4rj6, PDBj:4rj6
PDBsum4rj6
PubMed25383627
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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