Structure of PDB 3spl Chain A Binding Site BS04

Receptor Information

>3spl Chain A (length=200) Species: 284812 (Schizosaccharomyces pombe 972h-)

SFRDNLKVYIESPESYKNVIYYDDDVVLVRDMFPKSKMHLLLMTRDPHLT
HVHPLEIMMKHRSLVEKLVSYVQGDLSGLIFDEARNCLSQQLTNEALANY
IKVGFHAGPSMNNLHLHIMTLDHVSPSLKNSAHYISFTSPFFVKIDTPTS
NLPTRGTLTSLFQEDLKCWRCGETFGRHFTKLKAHLQEEYDDWLDKSVSM

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 3spl Chain A Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3spl Crystal structures of aprataxin ortholog Hnt3 reveal the mechanism for reversal of 5'-adenylated DNA
• Resolution: 2.101 Å
• Binding residue (original residue number in PDB): L38 Y41 D63 M64 F65 H138 P141 S142 M143 H147 H149
• Binding residue (residue number reindexed from 1): L6 Y9 D31 M32 F33 H106 P109 S110 M111 H115 H117
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.6.1.71: adenosine-5'-diphospho-5'-[DNA] diphosphatase.
  3.6.1.72: DNA-3'-diphospho-5'-guanosine diphosphatase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:3spl, PDBe:3spl, PDBj:3spl
• PDBsum: 3spl
• PubMed: 21984208
• UniProt: O74859|APTX_SCHPO Aprataxin-like protein (Gene Name=hnt3)