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Structure paper

TitleDiscovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis among FDA-Approved Drugs.
Journal, issue, pagesBiochemistry, Vol. 62, Page 710-721, Year 2023
Publish dateNov 10, 2022 (structure data deposition date)
AuthorsPang, A.H. / Green, K.D. / Punetha, A. / Thamban Chandrika, N. / Howard, K.C. / Garneau-Tsodikova, S. / Tsodikov, O.V.
External linksBiochemistry / PubMed:36657084
MethodsX-ray diffraction
Resolution1.91 - 2.42 Å
Structure data

PDB-8f4a:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chlorhexidine
Method: X-RAY DIFFRACTION / Resolution: 2.41 Å

PDB-8f4t:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with proguanil
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-8f4u:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with azelastine
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-8f4w:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with venlafaxine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8f4z:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chloroquine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8f51:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with mefloquine
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-8f55:
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis H37Rv in complex with inhibitor SGT1614
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-8f57:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with inhibitor SGT1615
Method: X-RAY DIFFRACTION / Resolution: 2.42 Å

PDB-8f58:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with inhibitor SGT1616
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-XC9:
1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine

ChemComp-HOH:
WATER

ChemComp-XEW:
N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

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

ChemComp-XG0:
4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-VFX:
1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

ChemComp-CLQ:
N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE / medication*YM

ChemComp-YMZ:
Mefloquine / medication*YM

ChemComp-XF2:
(2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide

ChemComp-XEL:
(1E)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine

ChemComp-XEH:
(1E)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / drug resistance / inhibitor / acetylation / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / histone / inhibition / aminoglycoside

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