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Structure paper

TitleDevelopment of new inhibitors against M. tuberculosis CoaBC using a fragment based approach.
Journal, issue, pagesTo Be Published
Publish dateApr 27, 2023 (structure data deposition date)
AuthorsHess, J. / Mendes, V. / Evans, J.C. / Trapero, A. / Marchetti, C. / Blaszczyk, M. / Bryant, O. / Spry, C. / Coyne, A.G. / Boshoff, H.I.M. ...Hess, J. / Mendes, V. / Evans, J.C. / Trapero, A. / Marchetti, C. / Blaszczyk, M. / Bryant, O. / Spry, C. / Coyne, A.G. / Boshoff, H.I.M. / Barry, C.E. / Mizrahi, V. / Blundell, T.L. / Abell, C.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.993 - 2.84 Å
Structure data

PDB-8ow5:
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 5-methoxy-1H-indole-2-carboxylic acid
Method: X-RAY DIFFRACTION / Resolution: 2.84 Å

PDB-8owb:
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-8owp:
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(4-hydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.993 Å

PDB-8owq:
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-phenyl-1H-indol-3-yl)-2-oxoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 2.106 Å

PDB-8owr:
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and 2-(1-(3,4-dihydroxyphenyl)-5-(3-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 2.439 Å

Chemicals

ChemComp-CTP:
CYTIDINE-5'-TRIPHOSPHATE

ChemComp-CA:
Unknown entry


ChemComp, No image

ChemComp-VEO:
Unknown entry


ChemComp, No image

ChemComp-VE6:
Unknown entry

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-W52:
Unknown entry

ChemComp-ACT:
ACETATE ION


ChemComp, No image

ChemComp-W4X:
Unknown entry


ChemComp, No image

ChemComp-W5E:
Unknown entry

Source
  • mycolicibacterium smegmatis mc2 155 (bacteria)
KeywordsLIGASE / CoaB / CoaBC / Fragment inhibitor

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