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Structure paper

TitleLigand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 137, Page 8086-8095, Year 2015
Publish dateAug 8, 2014 (structure data deposition date)
AuthorsNichols, D.A. / Hargis, J.C. / Sanishvili, R. / Jaishankar, P. / Defrees, K. / Smith, E.W. / Wang, K.K. / Prati, F. / Renslo, A.R. / Woodcock, H.L. / Chen, Y.
External linksJ. Am. Chem. Soc. / PubMed:26057252
MethodsX-ray diffraction
Resolution0.79 - 0.89 Å
Structure data

PDB-4ua6:
CTX-M-14 Class A Beta-Lactamase Apo Crystal Structure at 0.79 Angstrom Resolution
Method: X-RAY DIFFRACTION / Resolution: 0.79 Å

PDB-4ua7:
CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution
Method: X-RAY DIFFRACTION / Resolution: 0.89 Å

PDB-4ua9:
CTX-M-14 Class A Beta-Lactamase in Complex with a Boronic Acid Acylation Transition State Analog at Sub-Angstrom Resolution
Method: X-RAY DIFFRACTION / Resolution: 0.84 Å

PDB-4uaa:
CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution
Method: X-RAY DIFFRACTION / Resolution: 0.86 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-K:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-3GK:
N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

ChemComp-CB4:
PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE

Source
  • escherichia coli (E. coli)
KeywordsHYDROLASE / CTX-M-14 / Class A beta-lactamase / Ultra High Resolution / Apo / HYDROLASE/HYDROLASE Inhibitor / HYDROLASE-HYDROLASE Inhibitor complex / Boronic Acid / Acylation Transition State / Non-Covalent Complex

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