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Structure paper

TitleDiscovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 94, Page 129450-129450, Year 2023
Publish dateMay 12, 2023 (structure data deposition date)
AuthorsKalliokoski, T. / Kettunen, H. / Kumpulainen, E. / Kettunen, E. / Thieulin-Pardo, G. / Neumann, L. / Thomsen, M. / Paul, R. / Malyutina, A. / Georgiadou, M.
External linksBioorg. Med. Chem. Lett. / PubMed:37591318
MethodsX-ray diffraction
Resolution1.15 - 1.71 Å
Structure data

PDB-8p1t:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Z237451470
Method: X-RAY DIFFRACTION / Resolution: 1.442 Å

PDB-8p1v:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-8p1w:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-8p4h:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

Chemicals

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-WJL:
6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-CL:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-WIV:
6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

ChemComp-MTA:
5'-DEOXY-5'-METHYLTHIOADENOSINE

ChemComp-ABA:
ALPHA-AMINOBUTYRIC ACID

ChemComp-WK5:
8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine

ChemComp-UM6:
7-chloranyl-4-[(3R)-3-fluoranylpyrrolidin-1-yl]-1-phenyl-quinazolin-2-one

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / METHIONINE ADENOSYLTRANSFERASE / S-ADENOSYLMETHIONINE SYNTHASE ISOFORM 2 TYPE-2 / SAM / ALLOSTERIC INHIBITOR / TRANSFERASE-INHIBITOR COMPLEX

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