Structure of PDB 6s1f Chain A Binding Site BS01

Receptor Information
>6s1f Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHIHTP
LLDSERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLN
ELLHRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILL
DNEFHVKIADFGLSKWRGTIIYMPPENYEPGQKKHDIYSYAVITWEVLSR
KQPFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQ
NPDERPSFLKCLIELEPVLRTFEEITFLEAVIQLKKTKLQS
Ligand information
Ligand IDKRE
InChIInChI=1S/C23H27N5O3S/c1-31-21-12-17(11-19(14-21)27-32(2,29)30)22-13-18(15-26-23(22)24)16-3-5-20(6-4-16)28-9-7-25-8-10-28/h3-6,11-15,25,27H,7-10H2,1-2H3,(H2,24,26)
InChIKeyWTNLXMJMLHJDKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)NS(=O)(=O)C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
FormulaC23 H27 N5 O3 S
Name~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide
ChEMBLCHEMBL4784430
DrugBank
ZINC
PDB chain6s1f Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s1f Design of 3,5-diaryl-2-aminopyridines as receptor-interacting protein kinase 2 (RIPK2) and nucleotide-binding oligomerization domain (NOD) cell signaling inhibitors
Resolution3.11 Å
Binding residue
(original residue number in PDB)		V32 A45 K47 T95 M98 L153 D164
Binding residue
(residue number reindexed from 1)		V28 A41 K43 T91 M94 L149 D160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D142 Q146 N147 D160
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:6s1f, PDBe:6s1f, PDBj:6s1f
PDBsum6s1f
PubMed
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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