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TitleThe discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 80, Page 129110-129110, Year 2023
Publish dateDec 22, 2022 (structure data deposition date)
AuthorsKitao, Y. / Saito, T. / Watanabe, S. / Ohe, Y. / Takahashi, K. / Akaki, T. / Adachi, T. / Doi, S. / Yamanaka, K. / Murai, Y. ...Kitao, Y. / Saito, T. / Watanabe, S. / Ohe, Y. / Takahashi, K. / Akaki, T. / Adachi, T. / Doi, S. / Yamanaka, K. / Murai, Y. / Oba, M. / Suzuki, T.
External linksBioorg. Med. Chem. Lett. / PubMed:36563792
MethodsX-ray diffraction
Resolution2.33 - 3.25 Å
Structure data

PDB-8hu6:
AMP deaminase 2 in complex with AMP
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-8hub:
AMP deaminase 2 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3.25 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-AMP:
ADENOSINE MONOPHOSPHATE / AMP*YM

ChemComp-HOH:
WATER

ChemComp-N4X:
3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Complex / Deaminase / AMP / IMP / Energy metabolism / inhibitor / allosteric inhibitor

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