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Structure paper

TitleFragment-Based Development of Small Molecule Inhibitors Targeting Mycobacterium tuberculosis Cholesterol Metabolism.
Journal, issue, pagesJ. Med. Chem., Year 2025
Publish dateJul 14, 2021 (structure data deposition date)
AuthorsKavanagh, M.E. / McLean, K.J. / Gilbert, S.H. / Amadi, C.N. / Snee, M. / Tunnicliffe, R.B. / Arora, K. / Boshoff, H.I.M. / Fanourakis, A. / Rebollo-Lopez, M.J. ...Kavanagh, M.E. / McLean, K.J. / Gilbert, S.H. / Amadi, C.N. / Snee, M. / Tunnicliffe, R.B. / Arora, K. / Boshoff, H.I.M. / Fanourakis, A. / Rebollo-Lopez, M.J. / Ortega, F. / Levy, C.W. / Munro, A.W. / Leys, D. / Abell, C. / Coyne, A.G.
External linksJ. Med. Chem. / PubMed:40653654
MethodsX-ray diffraction
Resolution1.3 - 2.5 Å
Structure data

PDB-7p5t:
Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7qq7:
Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor at partial occupancy with PEG
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7zgl:
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-7zic:
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8s4m:
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8s53:
X-ray crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment bound in two poses
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-5YG:
~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline

ChemComp-BR:
BROMIDE ION

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-CL:
Unknown entry

ChemComp-EIQ:
~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

PDB-1h47:
Structures of MECP synthase in complex with (i) CMP and (ii) CMP and product

ChemComp-3QO:
4-benzylpyridine

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsOXIDOREDUCTASE / CYP / P450 / tuberculosis / cholesterol / inhibitor / TB / heme / monooxygenase / Cytochrome / CYP125 / oxidase / complex / MTB / Mycobacterium / fragment / cholestenone / CYP142 / iron / drug

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