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Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.

Trujillo JI, Kiefer JR, Huang W, Day JE, Moon J, Jerome GM, Bono CP, Kornmeier CM, Williams ML, Kuhn C, Rennie GR, Wynn TA, Carron CP, Thorarensen A
Bioorg Med Chem Lett 22 3795-9 (2012)
Related entries: 4ec0, 4edy, 4ee0

Cited: 6 times
EuropePMC logo PMID: 22546671

Abstract

The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of this important enzyme and our observation that two water molecules bind to our inhibitors and the enzyme. A series of compounds were prepared to the probe the importance of the water molecules in determining the binding affinity of the inhibitors to the enzyme. The study provides insight into the binding requirements for the design of potent hH-PGDS inhibitors.

Reviews citing this publication (2)

  1. Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description. Spyrakis F, Cavasotto CN. Arch Biochem Biophys 583 105-119 (2015)
  2. The pyridazine heterocycle in molecular recognition and drug discovery. Meanwell NA. Med Chem Res 1-69 (2023)

Articles citing this publication (4)

  1. High-resolution structures of mutants of residues that affect access to the ligand-binding cavity of human lipocalin-type prostaglandin D synthase. Perduca M, Bovi M, Bertinelli M, Bertini E, Destefanis L, Carrizo ME, Capaldi S, Monaco HL. Acta Crystallogr D Biol Crystallogr 70 2125-2138 (2014)
  2. Hydrogen bonding penalty used for virtual screening to discover potent inhibitors for Papain-Like cysteine proteases of SARS-CoV-2. Zhao G, Liu X, Wang S, Bai Z, Zhang S, Wang Y, Yu H, Xu X. Chem Biol Drug Des 100 502-514 (2022)
  3. Identification of indole inhibitors of human hematopoietic prostaglandin D2 synthase (hH-PGDS). Edfeldt F, Evenäs J, Lepistö M, Ward A, Petersen J, Wissler L, Rohman M, Sivars U, Svensson K, Perry M, Feierberg I, Zhou XH, Hansson T, Narjes F. Bioorg Med Chem Lett 25 2496-2500 (2015)
  4. X-ray structure of Fasciola hepatica Sigma class glutathione transferase 1 reveals a disulfide bond to support stability in gastro-intestinal environment. Line K, Isupov MN, LaCourse EJ, Cutress DJ, Morphew RM, Brophy PM, Littlechild JA. Sci Rep 9 902 (2019)


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