Structure of PDB 5c8k Chain A Binding Site BS01

Receptor Information
>5c8k Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGRAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSK
PYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRE
LIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLI
Ligand information
Ligand ID4YV
InChIInChI=1S/C21H27N7O/c1-29-16-7-10-27(11-8-16)21-22-9-6-19(26-21)25-20-12-18-17(13-23-20)24-14-28(18)15-4-2-3-5-15/h6,9,12-16H,2-5,7-8,10-11H2,1H3,(H,22,23,25,26)
InChIKeyHVRZVMCNHMWTOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cn3)ncn4C5CCCC5
ACDLabs 12.01C1CN(CCC1OC)c2nc(ccn2)Nc4cc3n(cnc3cn4)C5CCCC5
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4n(cnc4cn3)C5CCCC5)n2
FormulaC21 H27 N7 O
Name1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-imidazo[4,5-c]pyridin-6-amine
ChEMBLCHEMBL3734825
DrugBank
ZINCZINC000222165557
PDB chain5c8k 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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PDB5c8k Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L718 G719 V726 A743 K745 M766 C775 M790 Q791 L792 M793 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L22 G23 V30 A47 K49 M68 C77 M92 Q93 L94 M95 L146 T156 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157
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:5c8k, PDBe:5c8k, PDBj:5c8k
PDBsum5c8k
PubMed26455919
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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