1ON3

Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with methylmalonyl-coenzyme a and methylmalonic acid bound)


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.213 
  • R-Value Work: 0.168 
  • R-Value Observed: 0.168 

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This is version 1.3 of the entry. See complete history


Literature

Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core

Hall, P.R.Wang, Y.-F.Rivera-Hainaj, R.E.Zheng, X.Pustai-Carey, M.Carey, P.R.Yee, V.C.

(2003) EMBO J 22: 2334-2347

  • DOI: https://doi.org/10.1093/emboj/cdg244
  • Primary Citation of Related Structures:  
    1ON3, 1ON9

  • PubMed Abstract: 

    Transcarboxylase from Propionibacterium shermanii is a 1.2 MDa multienzyme complex that couples two carboxylation reactions, transferring CO(2)(-) from methylmalonyl-CoA to pyruvate, yielding propionyl-CoA and oxaloacetate. The 1.9 A resolution crystal structure of the central 12S hexameric core, which catalyzes the first carboxylation reaction, has been solved bound to its substrate methylmalonyl-CoA. Overall, the structure reveals two stacked trimers related by 2-fold symmetry, and a domain duplication in the monomer. In the active site, the labile carboxylate group of methylmalonyl-CoA is stabilized by interaction with the N-termini of two alpha-helices. The 12S domains are structurally similar to the crotonase/isomerase superfamily, although only domain 1 of each 12S monomer binds ligand. The 12S reaction is similar to that of human propionyl-CoA carboxylase, whose beta-subunit has 50% sequence identity with 12S. A homology model of the propionyl-CoA carboxylase beta-subunit, based on this 12S crystal structure, provides new insight into the propionyl-CoA carboxylase mechanism, its oligomeric structure and the molecular basis of mutations responsible for enzyme deficiency in propionic acidemia.


  • Organizational Affiliation

    Department of Molecular Cardiology and Center for Structural Biology, Lerner Research Institute, Cleveland Clinic Foundation, OH 44195, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Methylmalonyl-CoA carboxyltransferase 12S subunit
A, B, C, D, E
A, B, C, D, E, F
523Propionibacterium freudenreichiiMutation(s): 0 
EC: 2.1.3.1
UniProt
Find proteins for Q8GBW6 (Propionibacterium freudenreichii subsp. shermanii)
Explore Q8GBW6 
Go to UniProtKB:  Q8GBW6
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ8GBW6
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MCA
Query on MCA

Download Ideal Coordinates CCD File 
H [auth A]
L [auth B]
P [auth C]
R [auth D]
T [auth E]
H [auth A],
L [auth B],
P [auth C],
R [auth D],
T [auth E],
V [auth F]
METHYLMALONYL-COENZYME A
C25 H40 N7 O19 P3 S
MZFOKIKEPGUZEN-AGCMQPJKSA-N
MPD
Query on MPD

Download Ideal Coordinates CCD File 
J [auth A],
N [auth B],
X [auth F]
(4S)-2-METHYL-2,4-PENTANEDIOL
C6 H14 O2
SVTBMSDMJJWYQN-YFKPBYRVSA-N
DXX
Query on DXX

Download Ideal Coordinates CCD File 
I [auth A]
M [auth B]
Q [auth C]
S [auth D]
U [auth E]
I [auth A],
M [auth B],
Q [auth C],
S [auth D],
U [auth E],
W [auth F]
METHYLMALONIC ACID
C4 H6 O4
ZIYVHBGGAOATLY-UHFFFAOYSA-N
CD
Query on CD

Download Ideal Coordinates CCD File 
G [auth A],
K [auth B],
O [auth C]
CADMIUM ION
Cd
WLZRMCYVCSSEQC-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.213 
  • R-Value Work: 0.168 
  • R-Value Observed: 0.168 
  • Space Group: C 1 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 114.805α = 90
b = 200.708β = 102.43
c = 146.347γ = 90
Software Package:
Software NamePurpose
CNSrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHARPphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2003-05-20
    Type: Initial release
  • Version 1.1: 2008-04-29
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-02-14
    Changes: Data collection, Database references, Derived calculations