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Structure paper

TitleStructure-Guided Discovery of cis -Hexahydro-pyrido-oxazinones as Reversible, Drug-like Monoacylglycerol Lipase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 18448-18464, Year 2024
Publish dateMay 6, 2024 (structure data deposition date)
AuthorsKuhn, B. / Ritter, M. / Hornsperger, B. / Bell, C. / Kocer, B. / Rombach, D. / Lutz, M.D.R. / Gobbi, L. / Kuratli, M. / Bartelmus, C. ...Kuhn, B. / Ritter, M. / Hornsperger, B. / Bell, C. / Kocer, B. / Rombach, D. / Lutz, M.D.R. / Gobbi, L. / Kuratli, M. / Bartelmus, C. / Burkler, M. / Koller, R. / Tosatti, P. / Ruf, I. / Guerard, M. / Pavlovic, A. / Stephanus, J. / O'Hara, F. / Wetzl, D. / Saal, W. / Stihle, M. / Roth, D. / Hug, M. / Huber, S. / Heer, D. / Kroll, C. / Topp, A. / Schneider, M. / Gertsch, J. / Glasmacher, S. / van der Stelt, M. / Martella, A. / Wittwer, M.B. / Collin, L. / Benz, J. / Richter, H. / Grether, U.
External linksJ. Med. Chem. / PubMed:39360636
MethodsX-ray diffraction
Resolution1.14 - 1.56 Å
Structure data

PDB-9f8a:
Crystal structure of human monoacylglycerol lipase in complex with compound 7a
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

PDB-9f8b:
Crystal structure of human monoacylglycerol lipase in complex with compound 7n
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-9f8c:
Crystal structure of human monoacylglycerol lipase in complex with compound 7m
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-9f8d:
Crystal structure of human monoacylglycerol lipase in complex with compound 7i
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

Chemicals

PDB-1ia0:
KIF1A HEAD-MICROTUBULE COMPLEX STRUCTURE IN ATP-FORM

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

PDB-1ia3:
Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-[(4-TERT-BUTYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW995)

ChemComp-EDO:
1,2-ETHANEDIOL

PDB-1ia2:
Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE (GW578)

PDB-1ia1:
Candida albicans dihydrofolate reductase complexed with dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-(PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE (GW997)

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ALPHA/BETA HYDROLASE / SERINE ESTERASE

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