2GAH

Heterotetrameric sarcosine: structure of a diflavin metaloenzyme at 1.85 a resolution


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.211 
  • R-Value Work: 0.174 

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Literature

Heterotetrameric sarcosine oxidase: structure of a diflavin metalloenzyme at 1.85 a resolution.

Chen, Z.W.Hassan-Abdulah, A.Zhao, G.Jorns, M.S.Mathews, F.S.

(2006) J Mol Biol 360: 1000-1018

  • DOI: https://doi.org/10.1016/j.jmb.2006.05.067
  • Primary Citation of Related Structures:  
    2GAG, 2GAH

  • PubMed Abstract: 

    The crystal structure of heterotetrameric sarcosine oxidase (TSOX) from Pseudomonas maltophilia has been determined at 1.85 A resolution. TSOX contains three coenzymes (FAD, FMN and NAD+), four different subunits (alpha, 103 kDa; beta, 44 kDa; gamma, 21 kDa; delta, 11 kDa) and catalyzes the oxidation of sarcosine (N-methylglycine) to yield hydrogen peroxide, glycine and formaldehyde. In the presence of tetrahydrofolate, the oxidation of sarcosine is coupled to the formation of 5,10-methylenetetrahydrofolate. The NAD+ and putative folate binding sites are located in the alpha-subunit. The FAD binding site is in the beta-subunit. FMN is bound at the interface of the alpha and beta-subunits. The FAD and FMN rings are separated by a short segment of the beta-subunit with the closest atoms located 7.4 A apart. Sulfite, an inhibitor of oxygen reduction, is bound at the FMN site. 2-Furoate, a competitive inhibitor with respect to sarcosine, is bound at the FAD site. The sarcosine dehydrogenase and 5,10-methylenetetrahydrofolate synthase sites are 35 A apart but connected by a large internal cavity (approximately 10,000 A3). An unexpected zinc ion, coordinated by three cysteine and one histidine side-chains, is bound to the delta-subunit. The N-terminal half of the alpha subunit of TSOX (alphaA) is closely similar to the FAD-binding domain of glutathione reductase but with NAD+ replacing FAD. The C-terminal half of the alpha subunit of TSOX (alphaB) is similar to the C-terminal half of dimethylglycine oxidase and the T-protein of the glycine cleavage system, proteins that bind tetrahydrofolate. The beta-subunit of TSOX is very similar to monomeric sarcosine oxidase. The gamma-subunit is similar to the C-terminal sub-domain of alpha-TSOX. The delta-subunit shows little similarity with any PDB entry. The alphaA domain/beta-subunit sub-structure of TSOX closely resembles the alphabeta dimer of L-proline dehydrogenase, a heteroctameric protein (alphabeta)4 that shows highest overall similarity to TSOX.


  • Organizational Affiliation

    Washington University School of Medicine, St. Louis, MO 63110, USA.


Macromolecules
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Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
heterotetrameric sarcosine oxidase alpha-subunit965Stenotrophomonas maltophiliaMutation(s): 17 
Gene Names: soxA
UniProt
Find proteins for Q3ZDQ8 (Stenotrophomonas maltophilia)
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Go to UniProtKB:  Q3ZDQ8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ3ZDQ8
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
heterotetrameric sarcosine oxidase beta-subunit405Stenotrophomonas maltophiliaMutation(s): 8 
Gene Names: soxB
UniProt
Find proteins for Q3ZDR0 (Stenotrophomonas maltophilia)
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Go to UniProtKB:  Q3ZDR0
Entity Groups  
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UniProt GroupQ3ZDR0
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  • Reference Sequence
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
heterotetrameric sarcosine oxidase gamma-subunit210Stenotrophomonas maltophiliaMutation(s): 3 
Gene Names: soxG
UniProt
Find proteins for Q3ZDQ7 (Stenotrophomonas maltophilia)
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UniProt GroupQ3ZDQ7
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  • Reference Sequence
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
heterotetrameric sarcosine oxidase delta-subunit99Stenotrophomonas maltophiliaMutation(s): 2 
Gene Names: soxD
UniProt
Find proteins for Q3ZDQ9 (Stenotrophomonas maltophilia)
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Go to UniProtKB:  Q3ZDQ9
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UniProt GroupQ3ZDQ9
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  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FAD
Query on FAD

Download Ideal Coordinates CCD File 
F [auth B]FLAVIN-ADENINE DINUCLEOTIDE
C27 H33 N9 O15 P2
VWWQXMAJTJZDQX-UYBVJOGSSA-N
NAD
Query on NAD

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E [auth A]NICOTINAMIDE-ADENINE-DINUCLEOTIDE
C21 H27 N7 O14 P2
BAWFJGJZGIEFAR-NNYOXOHSSA-N
FMN
Query on FMN

Download Ideal Coordinates CCD File 
G [auth B]FLAVIN MONONUCLEOTIDE
C17 H21 N4 O9 P
FVTCRASFADXXNN-SCRDCRAPSA-N
FOA
Query on FOA

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H [auth B]2-FUROIC ACID
C5 H4 O3
SMNDYUVBFMFKNZ-UHFFFAOYSA-N
ZN
Query on ZN

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I [auth D]ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.00 Å
  • R-Value Free: 0.211 
  • R-Value Work: 0.174 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 64.259α = 90
b = 132.772β = 90
c = 198.038γ = 90
Software Package:
Software NamePurpose
CNSrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing
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: 2006-08-08
    Type: Initial release
  • Version 1.1: 2008-05-01
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance