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Structure paper

TitlePyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 10984-11011, Year 2020
Publish dateAug 1, 2019 (structure data deposition date)
AuthorsRai, G. / Urban, D.J. / Mott, B.T. / Hu, X. / Yang, S.M. / Benavides, G.A. / Johnson, M.S. / Squadrito, G.L. / Brimacombe, K.R. / Lee, T.D. ...Rai, G. / Urban, D.J. / Mott, B.T. / Hu, X. / Yang, S.M. / Benavides, G.A. / Johnson, M.S. / Squadrito, G.L. / Brimacombe, K.R. / Lee, T.D. / Cheff, D.M. / Zhu, H. / Henderson, M.J. / Pohida, K. / Sulikowski, G.A. / Dranow, D.M. / Kabir, M. / Shah, P. / Padilha, E. / Tao, D. / Fang, Y. / Christov, P.P. / Kim, K. / Jana, S. / Muttil, P. / Anderson, T. / Kunda, N.K. / Hathaway, H.J. / Kusewitt, D.F. / Oshima, N. / Cherukuri, M. / Davies, D.R. / Norenberg, J.P. / Sklar, L.A. / Moore, W.J. / Dang, C.V. / Stott, G.M. / Neckers, L. / Flint, A.J. / Darley-Usmar, V.M. / Simeonov, A. / Waterson, A.G. / Jadhav, A. / Hall, M.D. / Maloney, D.J.
External linksJ. Med. Chem. / PubMed:32902275
MethodsX-ray diffraction
Resolution2 - 2.05 Å
Structure data

PDB-6q0d:
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-6q13:
CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-P8M:
2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-P8V:
2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / LDHA / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex

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