Structure of PDB 6szj Chain A Binding Site BS01

Receptor Information
>6szj Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLTPLLD
SERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELL
HRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNE
FHVKIADFGLGTIIYMPPENYEPGQSIKHDIYSYAVITWEVLSRKQPFED
VTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERP
SFLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDM5W
InChIInChI=1S/C15H20N4O2/c1-15(2,3)19-13(16)11(14(17)20)12(18-19)9-6-5-7-10(8-9)21-4/h5-8H,16H2,1-4H3,(H2,17,20)
InChIKeyQDGDUSBCURLURJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N
FormulaC15 H20 N4 O2
Name5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide
ChEMBLCHEMBL4440460
DrugBank
ZINC
PDB chain6szj 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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PDB6szj Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		V32 A45 V46 K47 L79 I93 T95 Y97 M98 L153
Binding residue
(residue number reindexed from 1)		V28 A41 V42 K43 L72 I86 T88 Y90 M91 L146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D139 Q143 N144 D157
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6szj, PDBe:6szj, PDBj:6szj
PDBsum6szj
PubMed31749904
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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