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TitleCovalent docking of large libraries for the discovery of chemical probes.
Journal, issue, pagesNat. Chem. Biol., Vol. 10, Page 1066-1072, Year 2014
Publish dateJul 25, 2013 (structure data deposition date)
AuthorsLondon, N. / Miller, R.M. / Krishnan, S. / Uchida, K. / Irwin, J.J. / Eidam, O. / Gibold, L. / Cimermancic, P. / Bonnet, R. / Shoichet, B.K. / Taunton, J.
External linksNat. Chem. Biol. / PubMed:25344815
MethodsX-ray diffraction
Resolution1.42 - 3 Å
Structure data

PDB-4lv0:
AmpC beta-lactamase in complex with m-aminophenyl boronic acid
Method: X-RAY DIFFRACTION / Resolution: 1.652 Å

PDB-4lv1:
AmpC beta-lactamase in complex with [1-(3-chlorophenyl)-1H-pyrazol-4-yl] boronic acid
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-4lv2:
AmpC beta-lactamase in complex with [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl] boronic acid
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-4lv3:
AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) boronic acid
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-4m8t:
RSK2 T493M C-Terminal Kinase Domain in complex with 3-(3-(1H-pyrazol-4-yl)phenyl)-2-cyanoacrylamide
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-APB:
M-AMINOPHENYLBORONIC ACID

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-NL9:
[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid

ChemComp-N95:
[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid

ChemComp-25N:
(3,5-di-tert-butylphenyl)boronic acid

ChemComp-RMM:
(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

ChemComp-NA:
Unknown entry

Source
  • escherichia coli (E. coli)
  • mus musculus (house mouse)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / AMPC BETA-LACTAMASE / CLASS C / HYDROLASE / BORONIC ACID / COVALENT INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex / TRANSFERASE/TRANSFERASE INHIBITOR / Protein Kinase / Phosphorylation / TRANSFERASE-TRANSFERASE INHIBITOR complex

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