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Structure paper

TitleDevelopment of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Journal, issue, pagesCell, Vol. 170, Page 249-259.e25, Year 2017
Publish dateMar 8, 2017 (structure data deposition date)
AuthorsAggarwal, A. / Parai, M.K. / Shetty, N. / Wallis, D. / Woolhiser, L. / Hastings, C. / Dutta, N.K. / Galaviz, S. / Dhakal, R.C. / Shrestha, R. ...Aggarwal, A. / Parai, M.K. / Shetty, N. / Wallis, D. / Woolhiser, L. / Hastings, C. / Dutta, N.K. / Galaviz, S. / Dhakal, R.C. / Shrestha, R. / Wakabayashi, S. / Walpole, C. / Matthews, D. / Floyd, D. / Scullion, P. / Riley, J. / Epemolu, O. / Norval, S. / Snavely, T. / Robertson, G.T. / Rubin, E.J. / Ioerger, T.R. / Sirgel, F.A. / van der Merwe, R. / van Helden, P.D. / Keller, P. / Bottger, E.C. / Karakousis, P.C. / Lenaerts, A.J. / Sacchettini, J.C.
External linksCell / PubMed:28669536
MethodsX-ray diffraction
Resolution1.723 - 2.051 Å
Structure data

PDB-5v3w:
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
Method: X-RAY DIFFRACTION / Resolution: 1.723 Å

PDB-5v3x:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
Method: X-RAY DIFFRACTION / Resolution: 1.936 Å

PDB-5v3y:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM16
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5v3z:
Crystal Structure of the D1607N mutant form of Thioesterase domain of Mtb Pks13
Method: X-RAY DIFFRACTION / Resolution: 1.881 Å

PDB-5v40:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM6
Method: X-RAY DIFFRACTION / Resolution: 1.991 Å

PDB-5v41:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM5
Method: X-RAY DIFFRACTION / Resolution: 2.051 Å

PDB-5v42:
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3
Method: X-RAY DIFFRACTION / Resolution: 1.987 Å

Chemicals

ChemComp-2Q5:
(2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol

ChemComp-HOH:
WATER / Water

ChemComp-I28:
ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate

ChemComp-5V8:
2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM / Polyethylene glycol

ChemComp-JS1:
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

ChemComp-J24:
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate

ChemComp-I66:
ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsTRANSFERASE / thioesterase domain / Pks13 / Mycobacterium / polyketide synthase / mycolic acid condensation / TB Structural Genomics Consortium / TBSGC / alpha/beta hydrolase / thioesterase / TRANSFERASE/TRANSFERASE INHIBITOR / TAM1 complex / TRANSFERASE-TRANSFERASE INHIBITOR complex / TAM16 complex / THIOESTERASE-TRANSFERASE INHIBITOR complex / D1607N mutant / TAM6 complex / TAM5 complex / TAM3 complex

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