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TitleSynthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer.
Journal, issue, pagesEur. J. Med. Chem., Vol. 275, Page 116598-116598, Year 2024
Publish dateApr 26, 2024 (structure data deposition date)
AuthorsSharma, H. / Mondal, S. / Urquiza, U. / Esparza, C. / Bartlett, S. / Santa-Pinter, L. / Hill, H. / White, M. / Sharma, P. / Luckett-Chastain, L. ...Sharma, H. / Mondal, S. / Urquiza, U. / Esparza, C. / Bartlett, S. / Santa-Pinter, L. / Hill, H. / White, M. / Sharma, P. / Luckett-Chastain, L. / Cooper, A. / Rasel, M. / Gao, P. / Battaile, K.P. / Shukla, S.K. / Lovell, S. / Ihnat, M.A.
External linksEur. J. Med. Chem. / PubMed:38925013
MethodsX-ray diffraction
Resolution1.85 - 2.4 Å
Structure data

PDB-9bk2:
Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form)
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-9bk3:
Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

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

PDB-1aq0:
BARLEY 1,3-1,4-BETA-GLUCANASE IN MONOCLINIC SPACE GROUP

ChemComp-MLI:
MALONATE ION

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

PDB-1ar0:
NUCLEAR TRANSPORT FACTOR 2 (NTF2) E42K MUTANT

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/INHIBITOR / Lactate dehydrogenase / OXIDOREDUCTASE / LDHA / Inhibitor Complex / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID / OXIDOREDUCTASE-INHIBITOR complex

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