8BTW

Structure of D179N BlaC from Mycobacterium tuberculosis in complex with vaborbactam


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 ?
  • R-Value Free: 0.202 
  • R-Value Work: 0.161 
  • R-Value Observed: 0.163 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis.

van Alen, I.Chikunova, A.van Zanten, D.B.de Block, A.A.Timmer, M.Brunle, S.Ubbink, M.

(2023) FEBS J 290: 4933-4949

  • DOI: https://doi.org/10.1111/febs.16892
  • Primary Citation of Related Structures:  
    8BTU, 8BTV, 8BTW, 8BV4

  • PubMed Abstract: 

    Conserved residues are often considered essential for function, and substitutions in such residues are expected to have a negative influence on the properties of a protein. However, mutations in a few highly conserved residues of the ¦Â-lactamase from Mycobacterium tuberculosis, BlaC, were shown to have no or only limited negative effect on the enzyme. One such mutant, D179N, even conveyed increased ceftazidime resistance upon bacterial cells, while displaying good activity against penicillins. The crystal structures of BlaC D179N in resting state and in complex with sulbactam reveal subtle structural changes in the ¦¸-loop as compared to the structure of wild-type BlaC. Introducing this mutation in four other ¦Â-lactamases, CTX-M-14, KPC-2, NMC-A and TEM-1, resulted in decreased antibiotic resistance for penicillins and meropenem. The results demonstrate that the Asp in position 179 is generally essential for class A ¦Â-lactamases but not for BlaC, which can be explained by the importance of the interaction with the side chain of Arg164 that is absent in BlaC. It is concluded that Asp179 though conserved is not essential in BlaC, as a consequence of epistasis.


  • Organizational Affiliation

    Leiden Institute of Chemistry, Leiden University, Leiden, The Netherlands.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Beta-lactamase266Mycobacterium tuberculosis H37RvMutation(s): 1 
Gene Names: blaCblaAMT2128
EC: 3.5.2.6
UniProt
Find proteins for P9WKD3 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv))
Explore P9WKD3 
Go to UniProtKB:  P9WKD3
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP9WKD3
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
4D6 (Subject of Investigation/LOI)
Query on 4D6

Download Ideal Coordinates CCD File 
B [auth A]Vaborbactam
C12 H16 B N O5 S
IOOWNWLVCOUUEX-WPRPVWTQSA-N
PO4
Query on PO4

Download Ideal Coordinates CCD File 
G [auth A],
H [auth A]
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
GOL
Query on GOL

Download Ideal Coordinates CCD File 
C [auth A],
D [auth A],
E [auth A],
F [auth A]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
NA
Query on NA

Download Ideal Coordinates CCD File 
I [auth A]SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 ?
  • R-Value Free: 0.202 
  • R-Value Work: 0.161 
  • R-Value Observed: 0.163 
  • Space Group: P 21 21 21
Unit Cell:
Length ( ? )Angle ( ? )
a = 53.819¦Á = 90
b = 54.452¦Â = 90
c = 79.517¦Ã = 90
Software Package:
Software NamePurpose
REFMACrefinement
DIALSdata reduction
Aimlessdata scaling
MOLREPphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Netherlands Organisation for Scientific Research (NWO)NetherlandsECHO-711.016.002

Revision History  (Full details and data files)

  • Version 1.0: 2023-07-05
    Type: Initial release
  • Version 1.1: 2023-10-25
    Changes: Data collection, Database references
  • Version 1.2: 2023-11-22
    Changes: Source and taxonomy
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