Structure of PDB 2wtd Chain A Binding Site BS01

Receptor Information
>2wtd Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKPALNVETEIE
ILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCK
LYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKIL
TSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPF
SEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTT
EEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDZZK
InChIInChI=1S/C19H15N3O3/c20-18-15(11-4-6-12(7-5-11)19(21)23)8-13(9-22-18)14-2-1-3-16-17(14)25-10-24-16/h1-9H,10H2,(H2,20,22)(H2,21,23)
InChIKeyUBOGEBHIZSQBBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccc(cc1)c4cc(c2cccc3OCOc23)cnc4N
OpenEye OEToolkits 1.6.1c1cc(c2c(c1)OCO2)c3cc(c(nc3)N)c4ccc(cc4)C(=O)N
CACTVS 3.352NC(=O)c1ccc(cc1)c2cc(cnc2N)c3cccc4OCOc34
FormulaC19 H15 N3 O3
Name4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE
ChEMBLCHEMBL590335
DrugBank
ZINCZINC000045338211
PDB chain2wtd 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

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PDB2wtd Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L226 K249 L301 L303 M304 L354 T367 D368
Binding residue
(residue number reindexed from 1)		L17 K36 L76 L78 M79 L129 T142 D143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
BindingDB: EC50=10000nM
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 T160
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
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Biological Process
External links
PDB RCSB:2wtd, PDBe:2wtd, PDBj:2wtd
PDBsum2wtd
PubMed20022510
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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