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Structure paper

TitleOptimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 413-419, Year 2017
Publish dateJul 26, 2016 (structure data deposition date)
AuthorsGoldberg, D.R. / De Lombaert, S. / Aiello, R. / Bourassa, P. / Barucci, N. / Zhang, Q. / Paralkar, V. / Stein, A.J. / Holt, M. / Valentine, J. / Zavadoski, W.
External linksBioorg. Med. Chem. Lett. / PubMed:28041831
MethodsX-ray diffraction
Resolution1.5 - 1.9 Å
Structure data

PDB-5l01:
Tryptophan 5-hydroxylase in complex with inhibitor (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5tpg:
Optimization of spirocyclic proline tryptophanhydroxylase-1 inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-FE:
Unknown entry

ChemComp-6Z4:
(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

ChemComp-CCN:
ACETONITRILE

ChemComp-7H5:
(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/INHIBITOR / TPH1 / Iron / acyl / quanidine / OXIDOREDUCTASE-INHIBITOR complex / OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex

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