Structure of PDB 5w5j Chain A Binding Site BS01

Receptor Information
>5w5j Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHILHKARFSYI
LPILGICNEPFLGIVTEYMPNGSLNELLHRKTEYPDVAWPLRFRILHEIA
LGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIADFTIIYMPPENYEPIK
HDIYSYAVITWEVLSRKQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDI
PHRARMISLIESGWAQNPDERPSFLKCLIELEPVLRTFEEITFLEAVIQL
K
Ligand information
Ligand ID9WS
InChIInChI=1S/C14H10ClN3O/c15-11-5-1-2-6-12(11)17-14(19)10-9-16-18-8-4-3-7-13(10)18/h1-9H,(H,17,19)
InChIKeyCPQRFZBWMKEHSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cnn2c1cccc2)C(Nc3c(Cl)cccc3)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)NC(=O)c2cnn3c2cccc3)Cl
CACTVS 3.385Clc1ccccc1NC(=O)c2cnn3ccccc23
FormulaC14 H10 Cl N3 O
NameN-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
ChEMBLCHEMBL1078785
DrugBank
ZINC
PDB chain5w5j Chain A 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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PDB5w5j Identification of Potent and Selective RIPK2 Inhibitors for the Treatment of Inflammatory Diseases.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		V32 A45 V46 K47 L79 I93 T95 M98 L153
Binding residue
(residue number reindexed from 1)		V24 A37 V38 K39 L51 I64 T66 M69 L124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
BindingDB: IC50=1500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D117 K119 Q121 N122 D135 T137
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:5w5j, PDBe:5w5j, PDBj:5w5j
PDBsum5w5j
PubMed29057049
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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