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Structure paper

TitleDiscovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 1971-1988, Year 2019
Publish dateSep 24, 2018 (structure data deposition date)
AuthorsTrilles, R. / Beglov, D. / Chen, Q. / He, H. / Wireman, R. / Reed, A. / Chennamadhavuni, S. / Panek, J.S. / Brown, L.E. / Vajda, S. ...Trilles, R. / Beglov, D. / Chen, Q. / He, H. / Wireman, R. / Reed, A. / Chennamadhavuni, S. / Panek, J.S. / Brown, L.E. / Vajda, S. / Porco Jr., J.A. / Kelley, M.R. / Georgiadis, M.M.
External linksJ. Med. Chem. / PubMed:30653918
MethodsX-ray diffraction
Resolution1.442 - 2.09 Å
Structure data

PDB-6mk3:
Crystallographic solvent mapping analysis of DMSO bound to APE1
Method: X-RAY DIFFRACTION / Resolution: 1.478 Å

PDB-6mkk:
Crystallographic solvent mapping analysis of DMSO/Mg bound to APE1
Method: X-RAY DIFFRACTION / Resolution: 1.442 Å

PDB-6mkm:
Crystallographic solvent mapping analysis of DMSO/Tris bound to APE1
Method: X-RAY DIFFRACTION / Resolution: 1.673 Å

PDB-6mko:
Crystallographic solvent mapping analysis of glycerol bound to APE1
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-MG:
Unknown entry

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsLYASE / Apurinic/apyrimidinic endonuclease / DNA repair / abasic site / solvent mapping

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