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Title | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). |
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Journal, issue, pages | Eur. J. Med. Chem., Vol. 230, Page 114105-114105, Year 2022 |
Publish date | Mar 1, 2021 (structure data deposition date) |
Authors | Frederickson, M. / Selvam, I.R. / Evangelopoulos, D. / McLean, K.J. / Katariya, M.M. / Tunnicliffe, R.B. / Campbell, B. / Kavanagh, M.E. / Charoensutthivarakul, S. / Blankley, R.T. ...Frederickson, M. / Selvam, I.R. / Evangelopoulos, D. / McLean, K.J. / Katariya, M.M. / Tunnicliffe, R.B. / Campbell, B. / Kavanagh, M.E. / Charoensutthivarakul, S. / Blankley, R.T. / Levy, C.W. / de Carvalho, L.P.S. / Leys, D. / Munro, A.W. / Coyne, A.G. / Abell, C. |
External links | Eur. J. Med. Chem. / PubMed:35065413 |
Methods | X-ray diffraction |
Resolution | 1.6 Å |
Structure data | PDB-7nqm: PDB-7nqn: PDB-7nqo: |
Chemicals | ChemComp-HEC: ChemComp-UMZ: ChemComp-MES: ChemComp-SO4: ChemComp-CL: ChemComp-HOH: ChemComp-HEM: ChemComp-UMT: ChemComp-ULZ: ChemComp-DMS: |
Source |
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Keywords | METAL BINDING PROTEIN / Mycobacterium tuberculosis / Heme-binding / Inhibitor / Complex |