Structure of PDB 5c8n Chain A Binding Site BS01

Receptor Information
>5c8n 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]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLIP
Ligand information
Ligand ID4YX
InChIInChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)
InChIKeyCGDZTEHAPAOWKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
CACTVS 3.385COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
FormulaC22 H32 N8 O
NameN-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine
ChEMBLCHEMBL3736430
DrugBank
ZINCZINC000222729835
PDB chain5c8n Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c8n Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 K745 M766 C775 M790 Q791 M793 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L23 F28 A48 K50 M68 C77 M92 Q93 M95 L146 T156 D157
Annotation score1
Binding affinityMOAD: Ki=28nM
PDBbind-CN: -logKd/Ki=7.55,Ki=28nM
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:5c8n, PDBe:5c8n, PDBj:5c8n
PDBsum5c8n
PubMed26455919
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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