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Structure paper

TitleKnowledge and Structure-Based Drug Design of 15-PGDH Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 18436-18462, Year 2025
Publish dateJul 5, 2025 (structure data deposition date)
AuthorsDodda, L.S. / Campos, S. / Ciccone, D. / Carreiro, S. / Leit, S. / Brennan, D. / Zephyr, J. / Jacques-O'Hagan, S. / Kumar, S. / Kuo, F.S. ...Dodda, L.S. / Campos, S. / Ciccone, D. / Carreiro, S. / Leit, S. / Brennan, D. / Zephyr, J. / Jacques-O'Hagan, S. / Kumar, S. / Kuo, F.S. / Shaik, M.M. / Price, D.J. / Loh, C. / Edmondson, S.D. / Tummino, P. / Kaila, N.
External linksJ. Med. Chem. / PubMed:40864846
MethodsX-ray diffraction
Resolution1.65 - 1.88 Å
Structure data

PDB-9pfl:
Crystal structure of human 15-PGDH in complex with small molecule compound 1
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-9pfm:
Crystal structure of human 15-PGDH in complex with small molecule compound 8b
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

PDB-1ch2:
RECOMBINANT SPERM WHALE MYOGLOBIN L89F MUTANT (MET)

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-IOD:
IODIDE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-SWL:
2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / small molecule inhibitor / 15-PGDH / Prostaglandins E2 / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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