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Structure paper

TitleMolecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).
Journal, issue, pagesACS Chem. Biol., Vol. 11, Page 3374-3382, Year 2016
Publish dateAug 11, 2016 (structure data deposition date)
AuthorsWon, S.J. / Davda, D. / Labby, K.J. / Hwang, S.Y. / Pricer, R. / Majmudar, J.D. / Armacost, K.A. / Rodriguez, L.A. / Rodriguez, C.L. / Chong, F.S. ...Won, S.J. / Davda, D. / Labby, K.J. / Hwang, S.Y. / Pricer, R. / Majmudar, J.D. / Armacost, K.A. / Rodriguez, L.A. / Rodriguez, C.L. / Chong, F.S. / Torossian, K.A. / Palakurthi, J. / Hur, E.S. / Meagher, J.L. / Brooks, C.L. / Stuckey, J.A. / Martin, B.R.
External linksACS Chem. Biol. / PubMed:27748579
MethodsX-ray diffraction
Resolution1.55 - 1.64 Å
Structure data

PDB-5sym:
Cocrystal structure of the human acyl protein thioesterase 1 with an isoform-selective inhibitor, ML348
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5syn:
Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

Chemicals

ChemComp-71Q:
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-71T:
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione

Source
  • homo sapiens (human)
Keywordshydrolase/hydrolase inhibitor / hydrolase / inhibitor / thioesterase / hydrolase-hydrolase inhibitor complex

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