4RLS

Lactate Dehydrogenase in complex with inhibitor compound 47

Summary for 4RLS

Entry DOI	10.2210/pdb4rls/pdb
Descriptor	L-lactate dehydrogenase A chain, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, SULFATE ION, ... (6 entities in total)
Functional Keywords	oxidoreductase
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: P00338
Total number of polymer chains	4
Total formula weight	149806.78
Authors	Eigenbrot, C.,Ultsch, M.H. (deposition date: 2014-10-17, release date: 2014-11-12, Last modification date: 2024-02-28)
Primary citation	Fauber, B.P.,Dragovich, P.S.,Chen, J.,Corson, L.B.,Ding, C.Z.,Eigenbrot, C.,Labadie, S.,Malek, S.,Peterson, D.,Purkey, H.E.,Robarge, K.,Sideris, S.,Ultsch, M.,Wei, B.,Yen, I.,Yue, Q.,Zhou, A. Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 24:5683-5687, 2014 Cited by PubMed Abstract: A series of 3,6-disubstituted dihydropyrones were identified as inhibitors of human lactate dehydrogenase (LDH)-A. Structure activity relationships were explored and a series of 6,6-spiro analogs led to improvements in LDHA potency (IC50 <350 nM). An X-ray crystal structure of an improved compound bound to human LDHA was obtained and it illustrated additional opportunities to enhance the potency of these compounds, resulting in the identification of 51 (IC50=30 nM). PubMed: 25467161 DOI: 10.1016/j.bmcl.2014.10.067 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.91 Å)

Structure validation