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Structure paper

TitleInhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Journal, issue, pagesSci Rep, Vol. 11, Page 22240-22240, Year 2021
Publish dateSep 28, 2021 (structure data deposition date)
AuthorsSudasinghe, T.D. / Banco, M.T. / Ronning, D.R.
External linksSci Rep / PubMed:34782676
MethodsX-ray diffraction
Resolution1.72 - 2.67 Å
Structure data

PDB-7scf:
M. tb EgtD in complex with HD2
Method: X-RAY DIFFRACTION / Resolution: 2.67 Å

PDB-7sew:
M. tb EgtD in complex with HD6
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-7sex:
M. tb EgtD in complex with TGX221
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7sey:
M. tb EgtD in complex with SGH
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-7sf4:
M. tb EgtD in complex with imatinib
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-7sf5:
M. tb EgtD in complex with HD3
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

Chemicals

ChemComp-8YI:
(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-PO4:
PHOSPHATE ION / Phosphate

ChemComp-HOH:
WATER / Water

ChemComp-PDO:
1,3-PROPANDIOL / 1,3-Propanediol

ChemComp-A1I:
N-(cyclopent-3-ene-1-carbonyl)-L-histidine

ChemComp-93I:
7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one

ChemComp-92W:
2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

ChemComp-XDK:
2-AMINO-4-PYRIDYL-PYRIMIDINE

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-95I:
N-(benzylcarbamothioyl)-L-histidine

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSFERASE / Ergothioneine biosynthesis pathway / Rossmann fold domain / histidine/histamine derivatives / SAM dependent methyltransferase / bi-substrate analogs / histidine binding site / SAM dependent methyl transferase / peptide like inhibitor / SAM binding domain / Histidine binding domain

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