Structure of PDB 6rna Chain A Binding Site BS01

Receptor Information
>6rna 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]
AICSALPTIPYHKLADLRYLSRGSGTVSSARHADWRVQVAVKHLLDSERK
DVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKT
EYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVK
IADFGLSKWRMGGTIIYMPPENYSIKHDIYSYAVITWEVLSRKQPFEDVT
NPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDERPSF
LKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDKA2
InChIInChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
InChIKeyUHDOJINBFLDQJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCO)ncnc2Nc3ccc4c(c3)ncs4
FormulaC21 H22 N4 O4 S2
Name2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
ChEMBLCHEMBL4514780
DrugBank
ZINCZINC000205398491
PDB chain6rna 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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PDB6rna Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethyl Dihydrogen Phosphate, for the Treatment of Inflammatory Diseases.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		L24 S25 V32 A45 K47 E66 L79 T95 Y97 M98 G101 E105 L153 D164
Binding residue
(residue number reindexed from 1)		L20 S21 V27 A40 K42 E55 L68 T84 Y86 M87 G90 E94 L142 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=0.002000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D135 Q139 N140 D153
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:6rna, PDBe:6rna, PDBj:6rna
PDBsum6rna
PubMed31265286
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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