6Q13

CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION

Summary for 6Q13

• Entry DOI: 10.2210/pdb6q13/pdb
• Related: 6Q0D
• Descriptor: L-lactate dehydrogenase A chain, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 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, ... (5 entities in total)
• Functional Keywords: ldha, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 4
• Total formula weight: 153000.40

Authors

Davies, D.R.,Dranow, D.M. (deposition date: 2019-08-02, release date: 2020-09-23, Last modification date: 2023-10-11)

• Primary citation: 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.; Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.; J.Med.Chem., 63:10984-11011, 2020; PubMed: 32902275; DOI: 10.1021/acs.jmedchem.0c00916

Experimental method

X-RAY DIFFRACTION (2 Å)