Structure of PDB 6fu5 Chain A Binding Site BS01

Receptor Information
>6fu5 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLTPLLD
SERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELL
HRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNE
FHVKIADFGLGTIIYMPPENYEPSIKHDIYSYAVITWEVLSRKQPFEDVT
NPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSF
LKCLIELEPVLRTFEEITFLEAVIQLKKTKLQ
Ligand information
Ligand IDE7N
InChIInChI=1S/C25H31N5O3S/c1-3-14-34(31,32)29-23-16-19(6-9-24(23)33-2)22-15-20(17-28-25(22)26)18-4-7-21(8-5-18)30-12-10-27-11-13-30/h4-9,15-17,27,29H,3,10-14H2,1-2H3,(H2,26,28)
InChIKeyJMJHOMFUECZGAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC[S](=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(ccc1OC)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4
FormulaC25 H31 N5 O3 S
Name~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide
ChEMBLCHEMBL4786742
DrugBank
ZINC
PDB chain6fu5 Chain A Residue 400 [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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PDB6fu5 Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling.
Resolution3.26 Å
Binding residue
(original residue number in PDB)		L24 V32 A45 K47 L79 T95 M98 G101 E105 L153 D164
Binding residue
(residue number reindexed from 1)		L20 V28 A41 K43 L72 T88 M91 G94 E98 L146 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.50,IC50=31.6nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6fu5, PDBe:6fu5, PDBj:6fu5
PDBsum6fu5
PubMed30026309
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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