Structure of PDB 4bdh Chain A Binding Site BS01

Receptor Information

>4bdh Chain A (length=282) Species: 9606 (Homo sapiens)

SVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKNVETEIEILKKL
NHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQ
MLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSL
MRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEH
RTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEA
LRHPWLQDEDMKRKFQDLLSEENESTALPQVL

Ligand information

• Ligand ID: WVI
• InChI: InChI=1S/C8H9N3S/c1-5-7(8(9)11-10-5)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)
• InChIKey: LTNSHOVGLDMJRU-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: Cc1c(c([nH]n1)N)c2cccs2
  ACDLabs 12.01: n1nc(c(c1C)c2sccc2)N
  CACTVS 3.385: Cc1n[nH]c(N)c1c2sccc2
• Formula: C8 H9 N3 S
• Name: 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
• ZINC: ZINC000008701430
• PDB chain: 4bdh Chain A Residue 1514

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bdh Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): V234 A247 M304
• Binding residue (residue number reindexed from 1): V19 A32 M74
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.11,IC50=76.8uM

Enzymatic activity

• Catalytic site (original residue number in PDB): D347 K349 N352 D368 T387
• Catalytic site (residue number reindexed from 1): D117 K119 N122 D138 T157
• 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

External links

• PDB: RCSB:4bdh, PDBe:4bdh, PDBj:4bdh
• PDBsum: 4bdh
• PubMed: 23776527
• UniProt: O96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)