Structure of PDB 5hcy Chain A Binding Site BS01

Receptor Information
>5hcy Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGC
LLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKT
PQHVKITDFGRAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTF
GSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPK
FRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYL
IP
Ligand information
Ligand ID60D
InChIInChI=1S/C26H30N8O4S/c1-16(2)33-15-21(26(35)30-18-6-9-38-10-7-18)20-13-28-24(11-22(20)33)31-23-5-8-27-25(32-23)17-12-29-34(14-17)39(36,37)19-3-4-19/h5,8,11-16,18-19H,3-4,6-7,9-10H2,1-2H3,(H,30,35)(H,27,28,31,32)
InChIKeyDJHWPKSBDIEQGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)n1cc(c2c1cc(nc2)Nc3ccnc(n3)c4cnn(c4)S(=O)(=O)C5CC5)C(=O)NC6CCOCC6
CACTVS 3.385CC(C)n1cc(C(=O)NC2CCOCC2)c3cnc(Nc4ccnc(n4)c5cnn(c5)[S](=O)(=O)C6CC6)cc13
FormulaC26 H30 N8 O4 S
Name6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide
ChEMBLCHEMBL5279275
DrugBank
ZINCZINC000584905185
PDB chain5hcy 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

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PDB5hcy Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 K745 M766 C775 M790 Q791 M793 G796 N842 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L23 F28 A48 K50 M69 C78 M93 Q94 M96 G99 N145 L147 T157 D158
Annotation score1
Binding affinityMOAD: Ki=1.2nM
PDBbind-CN: -logKd/Ki=8.92,Ki=1.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D140 A142 R144 N145 D158
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:5hcy, PDBe:5hcy, PDBj:5hcy
PDBsum5hcy
PubMed27564586
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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