Structure of PDB 4bde Chain A Binding Site BS01

Receptor Information
>4bde 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]
MSVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKALNVETEIEIL
KKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLY
FYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTS
LMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSE
HRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEE
ALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDCWS
InChIInChI=1S/C9H9N3/c1-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)
InChIKeyQLGGAJVPIQZKIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2ncnc(N)c2c1
OpenEye OEToolkits 1.9.2Cc1ccc2c(c1)c(ncn2)N
ACDLabs 12.01n2c1c(cc(cc1)C)c(nc2)N
FormulaC9 H9 N3
Name6-METHYLQUINAZOLIN-4-AMINE
ChEMBL
DrugBank
ZINCZINC000005589376
PDB chain4bde 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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PDB4bde Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L226 V234 M304 L354
Binding residue
(residue number reindexed from 1)		L18 V20 M77 L127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.80,IC50=15.9uM
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 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:4bde, PDBe:4bde, PDBj:4bde
PDBsum4bde
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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