Structure of PDB 5j79 Chain A Binding Site BS01

Receptor Information
>5j79 Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGEAICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLRK
DVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKT
EYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVK
IADFGLSKWRMSAPEGGTIIYMPPENYEPSIKHDIYSYAVITWEVLSRKQ
PFEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNP
DERPSFLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand ID6GE
InChIInChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
InChIKeyBVHZLDLRNBQWRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1Nc2ccnc3c2cc(cc3)S(=O)(=O)C)O
ACDLabs 12.01N(c2c1cc(ccc1ncc2)S(C)(=O)=O)c3cc(ccc3C)O
CACTVS 3.385Cc1ccc(O)cc1Nc2ccnc3ccc(cc23)[S](C)(=O)=O
FormulaC17 H16 N2 O3 S
Name4-methyl-3-{[6-(methylsulfonyl)quinolin-4-yl]amino}phenol
ChEMBLCHEMBL237347
DrugBank
ZINCZINC000001491556
PDB chain5j79 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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PDB5j79 The Identification and Pharmacological Characterization of 6-(tert-Butylsulfonyl)-N-(5-fluoro-1H-indazol-3-yl)quinolin-4-amine (GSK583), a Highly Potent and Selective Inhibitor of RIP2 Kinase.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		S25 A45 K47 E66 L79 T95 M98 L153 D164
Binding residue
(residue number reindexed from 1)		S24 A44 K46 E55 L68 T84 M87 L142 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 P185 T189
Catalytic site (residue number reindexed from 1) D135 K137 Q139 N140 D153 P164 T168
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
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Biological Process
External links
PDB RCSB:5j79, PDBe:5j79, PDBj:5j79
PDBsum5j79
PubMed27109867
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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