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TitleStrategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 4067-4086, Year 2018
Publish dateSep 18, 2017 (structure data deposition date)
AuthorsPapp-Wallace, K.M. / Nguyen, N.Q. / Jacobs, M.R. / Bethel, C.R. / Barnes, M.D. / Kumar, V. / Bajaksouzian, S. / Rudin, S.D. / Rather, P.N. / Bhavsar, S. ...Papp-Wallace, K.M. / Nguyen, N.Q. / Jacobs, M.R. / Bethel, C.R. / Barnes, M.D. / Kumar, V. / Bajaksouzian, S. / Rudin, S.D. / Rather, P.N. / Bhavsar, S. / Ravikumar, T. / Deshpande, P.K. / Patil, V. / Yeole, R. / Bhagwat, S.S. / Patel, M.V. / van den Akker, F. / Bonomo, R.A.
External linksJ. Med. Chem. / PubMed:29627985
MethodsX-ray diffraction
Resolution1.44 - 1.93 Å
Structure data

PDB-6b1f:
Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by soaking
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-6b1h:
Crystal structure KPC-2 beta-lactamase complexed with WCK 4234 by co-crystallization
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6b1j:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6b1w:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-6b1x:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by soaking
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6b1y:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6b22:
Crystal structure OXA-24 beta-lactamase complexed with WCK 4234 by co-crystallization
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

Chemicals

ChemComp-C8Y:
(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile

ChemComp-CIT:
CITRIC ACID

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-C8V:
(2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide

ChemComp-C9D:
(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide

ChemComp-CD7:
(2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide

Source
  • klebsiella pneumoniae (bacteria)
  • acinetobacter baumannii (bacteria)
KeywordsHYDROLASE/HYDROLASE Inhibitor / Inhibitor / complex / HYDROLASE / HYDROLASE-HYDROLASE Inhibitor complex

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