Structure of PDB 4rj4 Chain A Binding Site BS01

Receptor Information
>4rj4 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSK
PYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRE
LIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEDMDDVVDADEYLI
Ligand information
Ligand ID3QW
InChIInChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
InChIKeyGZCREURYZWXRHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2
ACDLabs 12.01O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5
FormulaC23 H28 N8 O
NameN-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBLCHEMBL3354187
DrugBank
ZINCZINC000219082921
PDB chain4rj4 Chain A Residue 1101 [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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PDB4rj4 Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		L718 F723 V726 A743 K745 M766 C775 M790 Q791 M793 L844 T854
Binding residue
(residue number reindexed from 1)		L22 F27 V30 A47 K49 M67 C76 M91 Q92 M94 L145 T155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156
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
View graph for
Biological Process
External links
PDB RCSB:4rj4, PDBe:4rj4, PDBj:4rj4
PDBsum4rj4
PubMed25383627
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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