Structure of PDB 5j7b Chain B Binding Site BS01

Receptor Information
>5j7b Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLSERK
DVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKT
EYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVK
IADFGLEGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQPF
EDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDE
RPSFLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand ID6GD
InChIInChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyXLOGLWKOHPIJLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O
OpenEye OEToolkits 2.0.4CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
FormulaC20 H19 F N4 O2 S
Name6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
ChEMBLCHEMBL3823499
DrugBank
ZINCZINC000140121291
PDB chain5j7b Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j7b 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.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		S25 A45 K47 L79 T95 M98 G101 L153 A163 D164
Binding residue
(residue number reindexed from 1)		S22 A42 K44 L68 T84 M87 G90 L142 A152 D153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D135 K137 Q139 N140 D153 T160
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:5j7b, PDBe:5j7b, PDBj:5j7b
PDBsum5j7b
PubMed27109867
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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