Structure of PDB 3u7e Chain B Binding Site BS01

Receptor Information
>3u7e Chain B (length=380) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLGWESLKKLLVFTASGVKPQGKVAAFALDGTLITTRSGKVFPTSPSDW
RILYPEIPKKLQELAAEGYKLVIFTNQMGIGRGKLPAEVFKGKVEAVLEK
LGVPFQVLVATHAGLNRKPVSGMWDHLQEQANEGIPISVEDSVFVGDAAG
RLANWAPGRKKKDFSCADRLFALNVGLPFATPEEFFLKWPAARFELPAFD
PRTISSAGPLYLPESSSLLSPNPEVVVAVGFPGAGKSTFIQEHLVSAGYV
HVNRDTLGSWQRCVSSCQAALRQGKRVVIDNTNPDVPSRARYIQCAKDAG
VPCRCFNFCATIEQARHNNRFREMTDPSHAPVSDMVMFSYRKQFEPPTLA
EGFLEILEIPFRLQHLDPALQRLYRQFSEG
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
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-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain3u7e Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u7e Structural basis for the phosphatase activity of polynucleotide kinase/phosphatase on single- and double-stranded DNA substrates.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L171 D172 T216 N217 K259
Binding residue
(residue number reindexed from 1)		L30 D31 T75 N76 K118
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3u7e, PDBe:3u7e, PDBj:3u7e
PDBsum3u7e
PubMed22171004
UniProtQ9JLV6|PNKP_MOUSE Bifunctional polynucleotide phosphatase/kinase (Gene Name=Pnkp)

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