Structure of PDB 4bda Chain A Binding Site BS01

Receptor Information
>4bda Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEIL
KKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLY
FYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILET
SLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFS
EHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTE
EALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDVFB
InChIInChI=1S/C8H6N4/c1-2-4-7-6(3-1)11-8-9-5-10-12(7)8/h1-5H,(H,9,10,11)/p+1
InChIKeyUHMYOSZMUIJCFW-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c3[n+]2nc[nH]3
CACTVS 3.370[nH]1cn[n+]2c1[nH]c3ccccc23
ACDLabs 12.01n3[n+]2c1ccccc1nc2nc3
FormulaC8 H7 N4
Name3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-ium
ChEMBL
DrugBank
ZINCZINC000103559670
PDB chain4bda Chain A Residue 1515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bda Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L226 A247 E302 M304 L354
Binding residue
(residue number reindexed from 1)		L18 A35 E75 M77 L127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D120 K122 N125 D141 T159
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4bda, PDBe:4bda, PDBj:4bda
PDBsum4bda
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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