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Structure paper

TitleStructure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Journal, issue, pagesAcs Chem. Biol., Vol. 15, Page 1581-1594, Year 2020
Publish dateFeb 16, 2020 (structure data deposition date)
AuthorsPunetha, A. / Ngo, H.X. / Holbrook, S.Y.L. / Green, K.D. / Willby, M.J. / Bonnett, S.A. / Krieger, K. / Dennis, E.K. / Posey, J.E. / Parish, T. ...Punetha, A. / Ngo, H.X. / Holbrook, S.Y.L. / Green, K.D. / Willby, M.J. / Bonnett, S.A. / Krieger, K. / Dennis, E.K. / Posey, J.E. / Parish, T. / Tsodikov, O.V. / Garneau-Tsodikova, S.
External linksAcs Chem. Biol. / PubMed:32421305
MethodsX-ray diffraction
Resolution1.97 - 3 Å
Structure data

PDB-6vur:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT366
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6vus:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT379
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-6vut:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT392
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

PDB-6vuu:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1347
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-6vuw:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT368
Method: X-RAY DIFFRACTION / Resolution: 2.87 Å

PDB-6vux:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT388
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-6vuy:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT358
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-6vuz:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT353
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-6vv0:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1354
Method: X-RAY DIFFRACTION / Resolution: 3 Å

PDB-6vv1:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT384
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-6vv2:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1348
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

PDB-6vv3:
Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1358
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-ROG:
2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-RNV:
2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide

ChemComp-RN7:
2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide

ChemComp-RNJ:
(7S)-7-methyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-7,8-dihydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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

ChemComp-RNM:
(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

ChemComp-H66:
2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide

ChemComp-RN4:
(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

ChemComp-MG:
Unknown entry

ChemComp-RMS:
2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine

ChemComp-RMV:
2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide

ChemComp-RMJ:
2-[(4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide

ChemComp-RMG:
2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine

ChemComp-RM7:
2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Acetyltransferase / Resistance / Aminoglycoside / Competitive / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / Kanamycin

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