Structure of PDB 4bdc Chain A Binding Site BS01

Receptor Information

>4bdc Chain A (length=283) Species: 9606 (Homo sapiens)

SVYPKALRDEYIMSKTLGSEVKLAFERKTCKKVAIKIISKNVETEIEILK
KLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYF
YQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILETS
LMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSE
HRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEE
ALRHPWLQDEDMKRKFQDLLSEENESTALPQVL

Ligand information

• Ligand ID: ODH
• InChI: InChI=1S/C14H11N3O2/c18-14(17-9-11-2-1-7-19-11)10-3-4-12-13(8-10)16-6-5-15-12/h1-8H,9H2,(H,17,18)
• InChIKey: HNDVFGAJLBLXDW-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCc1occc1)c3cc2nccnc2cc3
  OpenEye OEToolkits 1.7.6: c1cc(oc1)CNC(=O)c2ccc3c(c2)nccn3
  CACTVS 3.370: O=C(NCc1occc1)c2ccc3nccnc3c2
• Formula: C14 H11 N3 O2
• Name: N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
• ChEMBL: CHEMBL1408855
• ZINC: ZINC000004869926
• PDB chain: 4bdc Chain A Residue 1513

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bdc Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): L226 V234 M304 E305 G307 L354
• Binding residue (residue number reindexed from 1): L17 V21 M76 E77 G79 L126
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.93,IC50=11.7uM

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

External links

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