Structure of PDB 6ul8 Chain A Binding Site BS01

Receptor Information
>6ul8 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]
AISSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLHILLD
SERKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELL
HRKTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNE
FHVKIADFGLCKWGTIIYMPPENYESIKHDIYSYAVITWEVLSRKQPFED
VTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERP
SFLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDQ9J
InChIInChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
InChIKeyIYLHBITVRJLWLH-QRTLGDNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)C[C@@H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2
CACTVS 3.385NC(=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C(C5)O)C(=O)N)ncs2
ACDLabs 12.01C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O
FormulaC17 H17 N5 O2 S
Name(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
ChEMBLCHEMBL4527824
DrugBank
ZINC
PDB chain6ul8 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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PDB6ul8 Discovery of Pyrazolocarboxamides as Potent and Selective Receptor Interacting Protein 2 (RIP2) Kinase Inhibitors.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		V32 A45 K47 L79 T95 Y97 M98 L153
Binding residue
(residue number reindexed from 1)		V28 A41 K43 L72 T88 Y90 M91 L146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
BindingDB: IC50=50nM
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:6ul8, PDBe:6ul8, PDBj:6ul8
PDBsum6ul8
PubMed31749904
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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