4JM7

1.82 Angstrom resolution crystal structure of holo-(acyl-carrier-protein) synthase (acpS) from Staphylococcus aureus


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.82 Å
  • R-Value Free: 0.225 
  • R-Value Work: 0.184 
  • R-Value Observed: 0.186 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Structural characterization and comparison of three acyl-carrier-protein synthases from pathogenic bacteria.

Halavaty, A.S.Kim, Y.Minasov, G.Shuvalova, L.Dubrovska, I.Winsor, J.Zhou, M.Onopriyenko, O.Skarina, T.Papazisi, L.Kwon, K.Peterson, S.N.Joachimiak, A.Savchenko, A.Anderson, W.F.

(2012) Acta Crystallogr D Biol Crystallogr 68: 1359-1370

  • DOI: https://doi.org/10.1107/S0907444912029101
  • Primary Citation of Related Structures:  
    3HYK, 3QMN, 4JM7

  • PubMed Abstract: 

    Some bacterial type II fatty-acid synthesis (FAS II) enzymes have been shown to be important candidates for drug discovery. The scientific and medical quest for new FAS II protein targets continues to stimulate research in this field. One of the possible additional candidates is the acyl-carrier-protein synthase (AcpS) enzyme. Its holo form post-translationally modifies the apo form of an acyl carrier protein (ACP), which assures the constant delivery of thioester intermediates to the discrete enzymes of FAS II. At the Center for Structural Genomics of Infectious Diseases (CSGID), AcpSs from Staphylococcus aureus (AcpS(SA)), Vibrio cholerae (AcpS(VC)) and Bacillus anthracis (AcpS(BA)) have been structurally characterized in their apo, holo and product-bound forms, respectively. The structure of AcpS(BA) is emphasized because of the two 3',5'-adenosine diphosphate (3',5'-ADP) product molecules that are found in each of the three coenzyme A (CoA) binding sites of the trimeric protein. One 3',5'-ADP is bound as the 3',5'-ADP part of CoA in the known structures of the CoA-AcpS and 3',5'-ADP-AcpS binary complexes. The position of the second 3',5'-ADP has never been described before. It is in close proximity to the first 3',5'-ADP and the ACP-binding site. The coordination of two ADPs in AcpS(BA) may possibly be exploited for the design of AcpS inhibitors that can block binding of both CoA and ACP.


  • Organizational Affiliation

    Center for Structural Genomics of Infectious Diseases, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Holo-[acyl-carrier-protein] synthase
A, B, C
143Staphylococcus aureus subsp. aureus COLMutation(s): 0 
Gene Names: acpSSACOL2061
EC: 2.7.8.7
UniProt
Find proteins for Q5HED0 (Staphylococcus aureus (strain COL))
Explore Q5HED0 
Go to UniProtKB:  Q5HED0
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ5HED0
Sequence Annotations
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  • Reference Sequence
Experimental Data & Validation

Experimental Data

Unit Cell:
Length ( Å )Angle ( ˚ )
a = 67.394α = 90
b = 77.398β = 90
c = 81.5γ = 90
Software Package:
Software NamePurpose
Blu-Icedata collection
PHASERphasing
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-03-27
    Type: Initial release
  • Version 1.1: 2017-11-15
    Changes: Refinement description, Structure summary
  • Version 1.2: 2023-09-20
    Changes: Data collection, Database references, Refinement description