Structure of PDB 5cao Chain A Binding Site BS01

Receptor Information
>5cao 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
LTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPY
DGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELI
IEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYREEDMDDVVDADEYLIP
Ligand information
Ligand ID4ZG
InChIInChI=1S/C19H27N7O2S/c1-12(2)26-13(3)23-14-10-21-17(9-15(14)26)24-16-7-8-20-18(25-16)22-11-19(4,5)29(6,27)28/h7-10,12H,11H2,1-6H3,(H2,20,21,22,24,25)
InChIKeyFYQBREXHKBTBID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)S(=O)(=O)C
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)[S](C)(=O)=O)n3)cc12
FormulaC19 H27 N7 O2 S
NameN~2~-[2-methyl-2-(methylsulfonyl)propyl]-N~4~-[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]pyrimidine-2,4-diamine
ChEMBLCHEMBL3735782
DrugBank
ZINCZINC000222752073
PDB chain5cao 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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PDB5cao Noncovalent Mutant Selective Epidermal Growth Factor Receptor Inhibitors: A Lead Optimization Case Study.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 K745 C775 M790 Q791 M793 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L22 F27 A47 K49 C76 M91 Q92 M94 L145 T155 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,Ki=38nM
BindingDB: Ki=1820nM
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:5cao, PDBe:5cao, PDBj:5cao
PDBsum5cao
PubMed26455919
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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