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Structure paper

TitleSuFEx-based antitubercular compound irreversibly inhibits Pks13.
Journal, issue, pagesNature, Vol. 645, Page 755-763, Year 2025
Publish dateMay 27, 2024 (structure data deposition date)
AuthorsKrieger, I.V. / Sukheja, P. / Yang, B. / Tang, S. / Selle, D. / Woods, A. / Engelhart, C. / Kumar, P. / Harbut, M.B. / Liu, D. ...Krieger, I.V. / Sukheja, P. / Yang, B. / Tang, S. / Selle, D. / Woods, A. / Engelhart, C. / Kumar, P. / Harbut, M.B. / Liu, D. / Tsuda, B. / Qin, B. / Bare, G.A.L. / Li, G. / Chi, V. / Gambacurta, J. / Hvizdos, J. / Reagan, M. / Jones, I.L. / Massoudi, L.M. / Woolhiser, L.K. / Cascioferro, A. / Kundrick, E. / Singh, P. / Reiley, W. / Ioerger, T.R. / Kandula, D.R. / McCabe, J.W. / Guo, T. / Alland, D. / Boshoff, H.I. / Schnappinger, D. / Robertson, G.T. / Mdluli, K. / Lee, K.J. / Dong, J. / Li, S. / Schultz, P.G. / Joseph, S.B. / Love, M.S. / Sharpless, K.B. / Petrassi, H.M. / Chatterjee, A.K. / Sacchettini, J.C. / McNamara, C.W.
External linksNature / PubMed:40739353
MethodsX-ray diffraction
Resolution1.87 - 2.57 Å
Structure data

PDB-9c0p:
M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CEC215
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

PDB-9c1c:
Mycobacterium tuberculosis PKS13 acyltransferase serine converted to beta-lactam form by CEC215 via SuFEx reaction
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-9c1d:
Mycobaterium tuberculosis Pks13 acyltransferase incubated with DMSO
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-9c1v:
M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410
Method: X-RAY DIFFRACTION / Resolution: 2.57 Å

PDB-9c2r:
M. tuberculosis PKS13 acyltransferase (AT) domain sulfate free apo form
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-9c9o:
M. tuberculosis PKS13 acyltransferase (AT) domain in complex with SuFEx inhibitor CMX410 - reaction product
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-SO4:
SULFATE ION

PDB-1atv:
HAIRPIN WITH AGAA TETRALOOP, NMR, 4 STRUCTURES

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-EDO:
1,2-ETHANEDIOL

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

ChemComp-GOL:
GLYCEROL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-PE5:
3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL / precipitant*YM

ChemComp-NA:
Unknown entry

ChemComp-P33:
3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL / precipitant*YM

PDB-1atw:
HAIRPIN WITH AGAU TETRALOOP, NMR, 3 STRUCTURES

PDB-1avl:
CRYSTAL STRUCTURES OF THE COPPER-CONTAINING AMINE OXIDASE FROM ARTHROBACTER GLOBIFORMIS IN THE HOLO-AND APO-FORMS: IMPLICATIONS FOR THE BIOGENESIS OF TOPA QUINONE

Source
  • mycobacterium tuberculosis (bacteria)
  • mycobacterium tuberculosis h37rv (bacteria)
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / polyketide synthase / acyltransferase / tuberculosis / inhibitor / Structural Genomics / TB Structural Genomics Consortium / TBSGC / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex / ANTIBIOTIC / SuFEx / covalent / TRANSFERASE/TRANSFERSE INHIBITOR / TRANSFERASE-TRANSFERSE INHIBITOR complex / acyltransferase domain / mycobacteria

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