Structure of PDB 6sze Chain A Binding Site BS01

Receptor Information
>6sze Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLLLDSE
RKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHR
KTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFH
VKIADFGLSTIIYMPPENYESIKHDIYSYAVITWEVLSRKQPFEDVTNPL
QIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSFLKC
LIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDM2B
InChIInChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
InChIKeyUBKSUPKIDNXMMC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cnn(c2ccccc2)c1N
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)N)N
FormulaC10 H10 N4 O
Name5-Amino-1-Phenylpyrazole-4-Carboxamide
ChEMBLCHEMBL4544218
DrugBank
ZINCZINC000000127913
PDB chain6sze Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sze Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		V32 A45 K47 E66 L79 T95 Y97 M98 L153
Binding residue
(residue number reindexed from 1)		V28 A41 K43 E57 L70 T86 Y88 M89 L144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.10,IC50=80uM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D137 Q141 N142 D155
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
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Biological Process
External links
PDB RCSB:6sze, PDBe:6sze, PDBj:6sze
PDBsum6sze
PubMed31749904
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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