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Structure paper

TitleCharacterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1175-1184, Year 2020
Publish dateApr 3, 2020 (structure data deposition date)
AuthorsKung, P.P. / Bingham, P. / Burke, B.J. / Chen, Q. / Cheng, X. / Deng, Y.L. / Dou, D. / Feng, J. / Gallego, G.M. / Gehring, M.R. ...Kung, P.P. / Bingham, P. / Burke, B.J. / Chen, Q. / Cheng, X. / Deng, Y.L. / Dou, D. / Feng, J. / Gallego, G.M. / Gehring, M.R. / Grant, S.K. / Greasley, S. / Harris, A.R. / Maegley, K.A. / Meier, J. / Meng, X. / Montano, J.L. / Morgan, B.A. / Naughton, B.S. / Palde, P.B. / Paul, T.A. / Richardson, P. / Sakata, S. / Shaginian, A. / Sonnenburg, W.K. / Subramanyam, C. / Timofeevski, S. / Wan, J. / Yan, W. / Stewart, A.E.
External linksAcs Med. Chem. Lett. / PubMed:32550998
MethodsX-ray diffraction
Resolution1.07 - 2.291 Å
Structure data

PDB-6wf3:
Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1)
Method: X-RAY DIFFRACTION / Resolution: 2.291 Å

PDB-6wf5:
Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2)
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-6wfg:
Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-6wfk:
Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-6wfn:
Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-6wfo:
Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-COA:
COENZYME A

ChemComp-HOH:
WATER

ChemComp-U44:
(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

ChemComp-U3V:
(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

ChemComp-U2J:
(4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide

ChemComp-ACO:
ACETYL COENZYME *A

ChemComp-U3Y:
(4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsTRANSFERASE/INHIBITOR / N-alpha-acetyltransferase 50 / Inhibitor complex / TRANSFERASE / TRANSFERASE-INHIBITOR complex / DNA encoded library / CoA / AcCoA

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