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Structure paper

TitleAllosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
Journal, issue, pagesACS Chem. Biol., Vol. 8, Page 387-396, Year 2013
Publish dateFeb 1, 2013 (structure data deposition date)
AuthorsAlphey, M.S. / Pirrie, L. / Torrie, L.S. / Boulkeroua, W.A. / Gardiner, M. / Sarkar, A. / Maringer, M. / Oehlmann, W. / Brenk, R. / Scherman, M.S. ...Alphey, M.S. / Pirrie, L. / Torrie, L.S. / Boulkeroua, W.A. / Gardiner, M. / Sarkar, A. / Maringer, M. / Oehlmann, W. / Brenk, R. / Scherman, M.S. / McNeil, M. / Rejzek, M. / Field, R.A. / Singh, M. / Gray, D. / Westwood, N.J. / Naismith, J.H.
External linksACS Chem. Biol. / PubMed:23138692
MethodsX-ray diffraction
Resolution1.7 - 2.505 Å
Structure data

PDB-3zlk:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.952 Å

PDB-3zll:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-4arw:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.204 Å

PDB-4asj:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-4asy:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4b2w:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

PDB-4b2x:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4b3u:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4b42:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.505 Å

PDB-4b4b:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4b4g:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4b4m:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-4b5b:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.055 Å

Chemicals

ChemComp-Y46:
N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-4WF:
5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HNR:
N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)-N-METHYL-BENZENESULFONAMIDE

ChemComp-N6A:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide

ChemComp-PO4:
PHOSPHATE ION

ChemComp-N5Y:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide

ChemComp-BZ0:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide

ChemComp-NIQ:
6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione

ChemComp-NWL:
6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-dione

ChemComp-942:
N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide

ChemComp-GJB:
1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ChemComp-KKT:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide

ChemComp-JWT:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide

ChemComp-BBE:
N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide

Source
  • pseudomonas aeruginosa pao1 (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsTRANSFERASE / THYMIDYLYLTRANSFERASE / ALLOSTERIC INHIBITOR

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