Structure of PDB 4bdg Chain A Binding Site BS01

Receptor Information
>4bdg 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]
MSVYPKALRDEYIMSKTLGSGEVKLAFERKTCKKVAIKIISKNVETEIEI
LKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKL
YFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILG
ETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPP
FSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFT
TEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVL
Ligand information
Ligand IDP3J
InChIInChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)
InChIKeyUSKHSGIEOVXVFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc(c1)c2cccnc2
OpenEye OEToolkits 1.9.2c1cc(cnc1)c2cc([nH]n2)N
ACDLabs 12.01n1cccc(c1)c2nnc(c2)N
FormulaC8 H8 N4
Name3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE
ChEMBL
DrugBank
ZINCZINC000004992729
PDB chain4bdg 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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PDB4bdg Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		L226 A247 L301 E302 M304 G307 L354
Binding residue
(residue number reindexed from 1)		L18 A36 L75 E76 M78 G81 L128
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.12,IC50=76.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368 T387
Catalytic site (residue number reindexed from 1) D121 K123 N126 D142 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4bdg, PDBe:4bdg, PDBj:4bdg
PDBsum4bdg
PubMed23776527
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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