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6WFG

Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology

Summary for 6WFG
Entry DOI10.2210/pdb6wfg/pdb
Related6WF3 6WF5
DescriptorN-alpha-acetyltransferase 50, COENZYME A, (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, ... (4 entities in total)
Functional Keywordsn-alpha-acetyltransferase 50, inhibitor complex, dna encoded library, coa, transferase, transferase-inhibitor complex, transferase/inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains3
Total formula weight62440.90
Authors
Greasley, S.E.,Feng, J.,Deng, Y.-L.,Stewart, A.E. (deposition date: 2020-04-03, release date: 2020-07-01, Last modification date: 2024-03-06)
Primary citationKung, 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.
Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11:1175-1184, 2020
Cited by
PubMed Abstract: Two novel compounds were identified as Naa50 binders/inhibitors using DNA-encoded technology screening. Biophysical and biochemical data as well as cocrystal structures were obtained for both compounds ( and ) to understand their mechanism of action. These data were also used to rationalize the binding affinity differences observed between the two compounds and a MLGP peptide-containing substrate. Cellular target engagement experiments further confirm the Naa50 binding of and demonstrate its selectivity toward related enzymes (Naa10 and Naa60). Additional analogs of inhibitor were also evaluated to study the binding mode observed in the cocrystal structures.
PubMed: 32550998
DOI: 10.1021/acsmedchemlett.0c00029
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.16 Å)
Structure validation

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