Structure of PDB 4neu Chain A Binding Site BS02

Receptor Information
>4neu Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLNVIKMKSSDFLESAELDSGGFGKVSLCFHRTQGLMIMKTVYKGPNCIE
HNEALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLK
AEMSTPLSVKGRIILEIIEGMCYLHGKGVIHKDLKPENILVDNDFHIKIA
DLGLASFKMWGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEP
YENAICEQQLIMCIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPT
FPGIEEKFRPFYLSQLEESVEEDVKSLKKEYSNENA
Ligand information
Ligand IDQ1A
InChIInChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
InChIKeySLRYMOUSQMDJPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N)c2ccc3)cc4
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cccc4c3ccnc4N
CACTVS 3.385CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1
FormulaC23 H23 N5 O2
Name1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
ChEMBLCHEMBL3109202
DrugBank
ZINCZINC000095920970
PDB chain4neu Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4neu Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		I43 E63 M67 V76 M92 Y94 M95 L145 A155 D156 L157
Binding residue
(residue number reindexed from 1)		I38 E58 M62 V71 M87 Y89 M90 L140 A150 D151 L152
Annotation score1
Binding affinityBindingDB: IC50=10.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T162
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4neu, PDBe:4neu, PDBj:4neu
PDBsum4neu
PubMed24900635
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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