Structure of PDB 5j7b Chain A Binding Site BS01

Receptor Information
>5j7b Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLLLDSE
RKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHR
KTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFH
VKIADFGLGTIIYMPPENYESRASIKHDIYSYAVITWEVLSRKQPFEDVT
NPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSF
LKCLIELEPVLRTFEEITFLEAVIQLK
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 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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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)		L24 S25 A45 K47 L79 I93 T95 M98 G101 E105 L153 D164
Binding residue
(residue number reindexed from 1)		L20 S21 A41 K43 L70 I84 T86 M89 G92 E96 L144 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 K148 Q150 N151 D164 T189
Catalytic site (residue number reindexed from 1) D137 K139 Q141 N142 D155 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

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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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