Structure of PDB 3u7h Chain B Binding Site BS03

Receptor Information

>3u7h Chain B (length=375) Species: 10090 (Mus musculus)

SSLGWESLKKLLVFTASGVKPQGKVAAFALDGTLITTRSGKVFPTSPSDW
RILYPEIPKKLQELAAEGYKLVIFTNQMGIGRGKLPAEVFKGKVEAVLEK
LGVPFQVLVATHAGLNRKPVSGMWDHLQEQANEGIPISVEDSVFVGDAAG
RLANWAPGRKKKDFSCADRLFALNVGLPFATPEEFFLKWPAARFELPAFD
PRTISSAGPLYLPESSSLLSPNPEVVVAVGFPGAGKSTFIQEHLVSAGYV
HVNRDTLCVSSCQAALRQGKRVVIDNTNPDVPSRARYIQCAKDAGVPCRC
FNFCATIEQARHNNRFREMTDPSHAPVSDMVMFSYRKQFEPPTLAEGFLE
ILEIPFRLQHLDPALQRLYRQFSEG

Ligand information

• Ligand ID: PO4
• InChI: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
• InChIKey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
• SMILES:
  CACTVS 3.341: [O-][P]([O-])([O-])=O
  ACDLabs 10.04: [O-]P([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: [O-]P(=O)([O-])[O-]
• Formula: O4 P
• Name: PHOSPHATE ION
• DrugBank: DB14523
• PDB chain: 3u7h Chain X Residue 528

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3u7h Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L171 D172 T216 K259
• Binding residue (residue number reindexed from 1): L30 D31 T75 K118
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.1.78: polynucleotide 5'-hydroxyl-kinase.
  3.1.3.32: polynucleotide 3'-phosphatase.

Gene Ontology

Molecular Function

• GO:0046403 polynucleotide 3'-phosphatase activity
• GO:0046404 ATP-dependent polydeoxyribonucleotide 5'-hydroxyl-kinase activity

Biological Process

• GO:0006281 DNA repair

External links

• PDB: RCSB:3u7h, PDBe:3u7h, PDBj:3u7h
• PDBsum: 3u7h
• PubMed: 22171004
• UniProt: Q9JLV6|PNKP_MOUSE Bifunctional polynucleotide phosphatase/kinase (Gene Name=Pnkp)