Structure of PDB 2wti Chain A Binding Site BS01

Receptor Information
>2wti Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIE
ILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCK
LYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKIL
ETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPP
FSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFT
TEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDWTI
InChIInChI=1S/C18H15N3O3S/c19-17-13(10-1-3-11(4-2-10)18(20)22)7-12(8-21-17)16-15-14(9-25-16)23-5-6-24-15/h1-4,7-9H,5-6H2,(H2,19,21)(H2,20,22)
InChIKeyAWUXFIAHZKNRJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O)N
CACTVS 3.352NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCCOc34
ACDLabs 10.04O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23)cnc4N
FormulaC18 H15 N3 O3 S
Name4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
ChEMBLCHEMBL602931
DrugBank
ZINCZINC000045386294
PDB chain2wti Chain A Residue 1513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wti Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L226 A247 K249 L301 L303 M304 E305 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L17 A34 K36 L76 L78 M79 E80 L129 T142 D143
Annotation score1
Binding affinityMOAD: ic50=0.092uM
PDBbind-CN: -logKd/Ki=7.04,IC50=92nM
BindingDB: EC50=5000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D122 K124 N127 D143 T161
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:2wti, PDBe:2wti, PDBj:2wti
PDBsum2wti
PubMed20022510
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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