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Structure paper

TitleDiscovery of AG-270, a First-in-Class Oral MAT2A Inhibitor for the Treatment of Tumors with Homozygous MTAP Deletion.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 4430-4449, Year 2021
Publish dateOct 5, 2020 (structure data deposition date)
AuthorsKonteatis, Z. / Travins, J. / Gross, S. / Marjon, K. / Barnett, A. / Mandley, E. / Nicolay, B. / Nagaraja, R. / Chen, Y. / Sun, Y. ...Konteatis, Z. / Travins, J. / Gross, S. / Marjon, K. / Barnett, A. / Mandley, E. / Nicolay, B. / Nagaraja, R. / Chen, Y. / Sun, Y. / Liu, Z. / Yu, J. / Ye, Z. / Jiang, F. / Wei, W. / Fang, C. / Gao, Y. / Kalev, P. / Hyer, M.L. / DeLaBarre, B. / Jin, L. / Padyana, A.K. / Dang, L. / Murtie, J. / Biller, S.A. / Sui, Z. / Marks, K.M.
External linksJ. Med. Chem. / PubMed:33829783
MethodsX-ray diffraction
Resolution1.1 - 1.32 Å
Structure data

PDB-7kcc:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AG-270
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7kce:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7kcf:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-24512
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7kda:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 34
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7kdb:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor compound 35
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SAM:
S-ADENOSYLMETHIONINE

ChemComp-WBG:
3-(cyclohex-1-en-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-[(pyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChemComp-HOH:
WATER

ChemComp-J41:
5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one

ChemComp-J4A:
6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChemComp-GOL:
GLYCEROL

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

ChemComp-WBM:
2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

ChemComp-WBS:
6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/Inhibitor / METHIONINE ADENOSYLTRANSFERASE / SAM / Allosteric Inhibitor / TRANSFERASE / TRANSFERASE-Inhibitor complex / S-adenosylmethionine synthase isoform type-2 / ETHIONINE ADENOSYLTRANSFERASE

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