Structure of PDB 4bdb Chain A Binding Site BS01

Receptor Information
>4bdb Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKLNVETEIEILK
KLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYF
YQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETS
LMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSE
HRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEE
ALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDODO
InChIInChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
InChIKeyFQPRUMXSHZSJGM-WEVVVXLNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C\C(=N/O)c1ccc(O)cc1O
OpenEye OEToolkits 1.9.2C/C(=N\O)/c1ccc(cc1O)O
CACTVS 3.385CC(=NO)c1ccc(O)cc1O
ACDLabs 12.01N(/O)=C(\c1ccc(O)cc1O)C
OpenEye OEToolkits 1.9.2CC(=NO)c1ccc(cc1O)O
FormulaC8 H9 N O3
Name4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
ChEMBL
DrugBank
ZINCZINC000100032746
PDB chain4bdb 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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PDB4bdb Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V234 L301 E302 M304 L354
Binding residue
(residue number reindexed from 1)		V20 L73 E74 M76 L126
Annotation score1
Binding affinityMOAD: ic50=85.6uM
PDBbind-CN: -logKd/Ki=4.07,IC50=85.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D119 K121 N124 D140 T158
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:4bdb, PDBe:4bdb, PDBj:4bdb
PDBsum4bdb
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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