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Structure paper

TitleRational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping.
Journal, issue, pagesBioorg. Med. Chem., Vol. 22, Page 6256-6269, Year 2014
Publish dateMay 10, 2013 (structure data deposition date)
AuthorsDoig, P. / Boriack-Sjodin, P.A. / Dumas, J. / Hu, J. / Itoh, K. / Johnson, K. / Kazmirski, S. / Kinoshita, T. / Kuroda, S. / Sato, T.O. ...Doig, P. / Boriack-Sjodin, P.A. / Dumas, J. / Hu, J. / Itoh, K. / Johnson, K. / Kazmirski, S. / Kinoshita, T. / Kuroda, S. / Sato, T.O. / Sugimoto, K. / Tohyama, K. / Aoi, H. / Wakamatsu, K. / Wang, H.
External linksBioorg. Med. Chem. / PubMed:25262942
MethodsX-ray diffraction
Resolution1.9 - 2.31 Å
Structure data

PDB-4knr:
Hin GlmU bound to WG188
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-4knx:
Hin GlmU Bound to WG176
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-4kpx:
Hin GlmU bound to WG766
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-4kpz:
Hin GlmU bound to a small molecule fragment
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-4kql:
Hin GlmU bound to WG578
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

Chemicals

ChemComp-1S8:
N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-1S9:
[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid

ChemComp-1SE:
N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2-carboxamide

ChemComp-1SF:
1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione

ChemComp-1SG:
N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide

Source
  • haemophilus influenzae (bacteria)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / beta helix / cell wall biosynthesis / inhibitor bound / TRANSFERASE-TRANSFERASE INHIBITOR complex / small molecule inhibitor / TRANSFERASE / small molecule fragment

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