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Structure paper

TitleStructural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Journal, issue, pagesBiochem. J., Vol. 436, Page 729-739, Year 2011
Publish dateMay 24, 2010 (structure data deposition date)
AuthorsDias, M.V. / Snee, W.C. / Bromfield, K.M. / Payne, R.J. / Palaninathan, S.K. / Ciulli, A. / Howard, N.I. / Abell, C. / Sacchettini, J.C. / Blundell, T.L.
External linksBiochem. J. / PubMed:21410435
MethodsX-ray diffraction
Resolution1.9 - 2.52 Å
Structure data

PDB-3n59:
Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate
Method: X-RAY DIFFRACTION / Resolution: 2.52 Å

PDB-3n76:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3n7a:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3n86:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-3n87:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 3
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3n8k:
Type II dehydroquinase from Mycobacterium tuberculosis complexed with citrazinic acid
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-3n8n:
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-3DS:
(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-CA2:
(1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID

ChemComp-FA1:
2,3 -ANHYDRO-QUINIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-RJP:
(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid

ChemComp-N87:
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid

ChemComp-D1X:
2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid

ChemComp-N88:
(1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsLYASE / DEHYDRATASE / SHIKIMATE PATHWAY / AROMATIC AMINO ACID BIOSYNTHESIS / tuberculosis / drug target / 3-dehydroshikimate / Structural Genomics / TB Structural Genomics Consortium / TBSGC / LYASE/LYASE INHIBITOR / dehydroquinate dehydratase / aroD / drug discovery / mycobacterium tuberculosis / LYASE-LYASE INHIBITOR complex / citrazinic acid

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