Structure of PDB 5w5o Chain D Binding Site BS01

Receptor Information
>5w5o Chain D (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHSERKDV
LREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEY
PDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIA
DFGLSKWRMGTIIYMPPENYEPIKHDIYSYAVITWEVLSRKQPFEDVTNP
LQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLK
CLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand ID9XA
InChIInChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)
InChIKeyPIIVPMZRLRQOTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N
ACDLabs 12.01c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
CACTVS 3.385CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
FormulaC23 H31 Cl N6 O3 S
Name4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
ChEMBLCHEMBL4162788
DrugBank
ZINC
PDB chain5w5o Chain D Residue 401 [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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PDB5w5o Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		S25 V32 L79 T95 Y97 M98 G101 L153 A163
Binding residue
(residue number reindexed from 1)		S21 V28 L66 T82 Y84 M85 G88 L140 A150
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D133 K135 Q137 N138 D151 T161
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
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:5w5o, PDBe:5w5o, PDBj:5w5o
PDBsum5w5o
PubMed29057049
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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