1A8T

METALLO-BETA-LACTAMASE IN COMPLEX WITH L-159,061

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.55 Å
  • R-Value Free: 0.319 
  • R-Value Observed: 0.181 

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This is version 1.4 of the entry. See complete history. 


Literature

Antibiotic sensitization using biphenyl tetrazoles as potent inhibitors of Bacteroides fragilis metallo-beta-lactamase.

Toney, J.H., Fitzgerald, P.M., Grover-Sharma, N., Olson, S.H., May, W.J., Sundelof, J.G., Vanderwall, D.E., Cleary, K.A., Grant, S.K., Wu, J.K., Kozarich, J.W., Pompliano, D.L., Hammond, G.G.

(1998) Chem Biol 5: 185-196

  • DOI: https://doi.org/10.1016/s1074-5521(98)90632-9
  • Primary Citation of Related Structures:  
    1A8T

  • PubMed Abstract: 

    High level resistance to carbapenem antibiotics in gram negative bacteria such as Bacteroides fragilis is caused, in part, by expression of a wide-spectrum metallo-beta-lactamase that hydrolyzes the drug to an inactive form. Co-administration of metallo-beta-lactamase inhibitors to resistant bacteria is expected to restore the antibacterial activity of carbapenems.

    • Organizational Affiliation: 

    Department of Biochemistry, Merck Research Laboratories, P. O. Box 2000, Rahway, NJ 07065-0900, USA. jeff_toney@merck.com


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
METALLO-BETA-LACTAMASE
A, B
232Bacteroides fragilisMutation(s): 1 
Gene Names: CCRA
EC: 3.5.2.6
UniProt
Find proteins for P25910 (Bacteroides fragilis)
Explore P25910 
Go to UniProtKB:  P25910
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP25910
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.55 Å
  • R-Value Free: 0.319 
  • R-Value Observed: 0.181 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 71.36α = 90
b = 170.23β = 90
c = 40.66γ = 90
Software Package:
Software NamePurpose
MERLOTphasing
PROLSQrefinement
XENGENdata reduction
XENGENdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 1998-10-14
    Type: Initial release
  • Version 1.1: 2008-03-24
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2021-11-03
    Changes: Database references, Derived calculations
  • Version 1.4: 2023-08-02
    Changes: Refinement description