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TitleOptimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 75-82, Year 2014
Publish dateAug 22, 2014 (structure data deposition date)
AuthorsLabadie, S. / Dragovich, P.S. / Chen, J. / Fauber, B.P. / Boggs, J. / Corson, L.B. / Ding, C.Z. / Eigenbrot, C. / Ge, H. / Ho, Q. ...Labadie, S. / Dragovich, P.S. / Chen, J. / Fauber, B.P. / Boggs, J. / Corson, L.B. / Ding, C.Z. / Eigenbrot, C. / Ge, H. / Ho, Q. / Lai, K.W. / Ma, S. / Malek, S. / Peterson, D. / Purkey, H.E. / Robarge, K. / Salphati, L. / Sideris, S. / Ultsch, M. / VanderPorten, E. / Wei, B. / Xu, Q. / Yen, I. / Yue, Q. / Zhang, H. / Zhang, X. / Zhou, A.
External linksBioorg. Med. Chem. Lett. / PubMed:25466195
MethodsX-ray diffraction
Resolution2.112 - 3.19 Å
Structure data

PDB-4r68:
Lactate Dehydrogenase in complex with inhibitor compound 31
Method: X-RAY DIFFRACTION / Resolution: 2.112 Å

PDB-4r69:
Lactate Dehydrogenase in complex with inhibitor compound 13
Method: X-RAY DIFFRACTION / Resolution: 3.19 Å

Chemicals

ChemComp-NAI:
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-W31:
(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-W13:
(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / nicotinamide adenine dinucleaotide

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