Structure of PDB 4rj8 Chain A Binding Site BS01

Receptor Information
>4rj8 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEDMDDVVDADEYLI
Ligand information
Ligand ID3QS
InChIInChI=1S/C22H28N6O/c1-29-18-8-11-27(12-9-18)22-23-10-6-20(26-22)25-21-14-19-16(15-24-21)7-13-28(19)17-4-2-3-5-17/h6-7,10,13-15,17-18H,2-5,8-9,11-12H2,1H3,(H,23,24,25,26)
InChIKeyBYMFSZLMPVZBJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(ccn4C5CCCC5)cn3
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4n(ccc4cn3)C5CCCC5)n2
ACDLabs 12.01n1ccc(nc1N2CCC(OC)CC2)Nc3ncc4c(c3)n(cc4)C5CCCC5
FormulaC22 H28 N6 O
Name1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBLCHEMBL3354189
DrugBank
ZINCZINC000219082815
PDB chain4rj8 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rj8 Discovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L718 G719 V726 A743 K745 C775 M790 Q791 M793 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L22 G23 V30 A47 K49 C75 M90 Q91 M93 L144 T154 D155
Annotation score1
Binding affinityMOAD: Ki=17nM
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: Ki=553nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rj8, PDBe:4rj8, PDBj:4rj8
PDBsum4rj8
PubMed25383627
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]