5JZS

HsaD bound to 3,5-dichloro-4-hydroxybenzoic acid

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.27 Å
  • R-Value Free: 0.235 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.203 

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Ligand Structure Quality Assessment 


This is version 2.0 of the entry. See complete history. 


Literature

Investigation of the mycobacterial enzyme HsaD as a potential novel target for anti-tubercular agents using a fragment-based drug design approach.

Ryan, A., Polycarpou, E., Lack, N.A., Evangelopoulos, D., Sieg, C., Halman, A., Bhakta, S., Eleftheriadou, O., McHugh, T.D., Keany, S., Lowe, E.D., Ballet, R., Abuhammad, A., Jacobs, W.R., Ciulli, A., Sim, E.

(2017) Br J Pharmacol 174: 2209-2224

  • DOI: https://doi.org/10.1111/bph.13810
  • Primary Citation of Related Structures:  
    5JZ9, 5JZB, 5JZS

  • PubMed Abstract: 

    With the emergence of extensively drug-resistant tuberculosis, there is a need for new anti-tubercular drugs that work through novel mechanisms of action. The meta cleavage product hydrolase, HsaD, has been demonstrated to be critical for the survival of Mycobacterium tuberculosis in macrophages and is encoded in an operon involved in cholesterol catabolism, which is identical in M. tuberculosis and M. bovis BCG.

    • Organizational Affiliation: 

    Faculty of Science, Engineering and Computing, Kingston University London, Kingston upon Thames, UK.


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD
A, B
284Mycobacterium tuberculosisMutation(s): 0 
Gene Names: 
EC: 3.7.1.8
UniProt
Find proteins for P9WNH5 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv))
Explore P9WNH5 
Go to UniProtKB:  P9WNH5
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP9WNH5
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FGZ
Query on FGZ
Download Ideal Coordinates CCD File 
C [auth B]3,5-dichloro-4-hydroxybenzoic acid
C7 H4 Cl2 O3
AULKDLUOQCUNOK-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
FGZ Binding MOAD:  5JZS IC50: 5.40e+5 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.27 Å
  • R-Value Free: 0.235 
  • R-Value Work: 0.204 
  • R-Value Observed: 0.203 
  • Space Group: I 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 81.92α = 90
b = 82.27β = 90
c = 195.13γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
Aimlessdata scaling
PHASERphasing
PDB_EXTRACTdata extraction
XDSdata reduction

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: 2017-04-05
    Type: Initial release
  • Version 1.1: 2017-04-12
    Changes: Database references
  • Version 1.2: 2017-07-05
    Changes: Database references
  • Version 2.0: 2024-01-10
    Changes: Advisory, Atomic model, Data collection, Database references, Refinement description