Structure of PDB 2wtj Chain A Binding Site BS01

Receptor Information
>2wtj Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEI
EILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATC
KLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKI
LETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYP
PFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARF
TTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDWTJ
InChIInChI=1S/C16H20N4O3S/c1-20(2)4-3-18-16(21)11-7-10(8-19-15(11)17)14-13-12(9-24-14)22-5-6-23-13/h7-9H,3-6H2,1-2H3,(H2,17,19)(H,18,21)
InChIKeyXGNFTBBPLXKQQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3
CACTVS 3.352CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23
ACDLabs 10.04O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N
FormulaC16 H20 N4 O3 S
Name2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
ChEMBLCHEMBL598973
DrugBank
ZINCZINC000045365283
PDB chain2wtj Chain A Residue 1513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wtj Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A247 L303 M304 E305 G307 L354 D368
Binding residue
(residue number reindexed from 1)		A35 L79 M80 E81 G83 L130 D144
Annotation score1
Binding affinityMOAD: ic50=0.7uM
PDBbind-CN: -logKd/Ki=6.15,IC50=0.7uM
BindingDB: IC50=700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D123 K125 N128 D144 T162
Enzyme Commision number 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:2wtj, PDBe:2wtj, PDBj:2wtj
PDBsum2wtj
PubMed20022510
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

[Back to BioLiP]