1EJI | pdb_00001eji

RECOMBINANT SERINE HYDROXYMETHYLTRANSFERASE (MOUSE)


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.90 ?
  • R-Value Free: 
    0.228 (Depositor) 
  • R-Value Work: 
    0.271 (Depositor), 0.226 (DCC) 
  • R-Value Observed: 
    0.228 (Depositor) 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.3 of the entry. See complete history


Literature

Structure of a murine cytoplasmic serine hydroxymethyltransferase quinonoid ternary complex: evidence for asymmetric obligate dimers.

Szebenyi, D.M.Liu, X.Kriksunov, I.A.Stover, P.J.Thiel, D.J.

(2000) Biochemistry 39: 13313-13323

  • DOI: https://doi.org/10.1021/bi000635a
  • Primary Citation of Related Structures:  
    1EJI

  • PubMed Abstract: 

    Serine hydroxymethyltransferase (SHMT) is a pyridoxal phosphate-dependent enzyme that catalyzes the reversible conversion of serine and tetrahydrofolate to glycine and methylenetetrahydrofolate. This reaction generates single carbon units for purine, thymidine, and methionine biosynthesis. The enzyme is a homotetramer comprising two obligate dimers and four pyridoxal phosphate-bound active sites. The mammalian enzyme is present in cells in both catalytically active and inactive forms. The inactive form is a ternary complex that results from the binding of glycine and 5-formyltetrahydrofolate polyglutamate, a slow tight-binding inhibitor. The crystal structure of a close analogue of the inactive form of murine cytoplasmic SHMT (cSHMT), lacking only the polyglutamate tail of the inhibitor, has been determined to 2.9 A resolution. This first structure of a ligand-bound mammalian SHMT allows identification of amino acid residues involved in substrate binding and catalysis. It also reveals that the two obligate dimers making up a tetramer are not equivalent; one can be described as "tight-binding" and the other as "loose-binding" for folate. Both active sites of the tight-binding dimer are occupied by 5-formyltetrahydrofolate (5-formylTHF), whose N5-formyl carbon is within 4 A of the glycine alpha-carbon of the glycine-pyridoxal phosphate complex; the complex appears to be primarily in its quinonoid form. In the loose-binding dimer, 5-formylTHF is present in only one of the active sites, and its N5-formyl carbon is 5 A from the glycine alpha-carbon. The pyridoxal phosphates appear to be primarily present as geminal diamine complexes, with bonds to both glycine and the active site lysine. This structure suggests that only two of the four catalytic sites on SHMT are catalytically competent and that the cSHMT-glycine-5-formylTHF ternary complex is an intermediate state analogue of the catalytic complex associated with serine and glycine interconversion.


  • Organizational Affiliation

    Department of Molecular Biology and Genetics and Division of Nutritional Sciences, Cornell University, Ithaca, New York 14853, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
SERINE HYDROXYMETHYLTRANSFERASE
A, B, C, D
478Mus musculusMutation(s): 0 
EC: 2.1.2.1
UniProt & NIH Common Fund Data Resources
Find proteins for P50431 (Mus musculus)
Explore P50431 
Go to UniProtKB:  P50431
IMPC:  MGI:98299
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP50431
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
THF
Query on THF

Download Ideal Coordinates CCD File 
F [auth A],
H [auth B],
K [auth D]
5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
C20 H23 N7 O7
IIEPLRAFVCMHQF-STQMWFEESA-N
PLG
Query on PLG

Download Ideal Coordinates CCD File 
E [auth A],
G [auth B],
I [auth C],
J [auth D]
N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
C10 H15 N2 O7 P
FEVQWBMNLWUBTF-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A, B, C, D
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.90 ?
  • R-Value Free:  0.228 (Depositor) 
  • R-Value Work:  0.271 (Depositor), 0.226 (DCC) 
  • R-Value Observed: 0.228 (Depositor) 
Space Group: P 43 21 2
Unit Cell:
Length ( ? )Angle ( ? )
a = 142.52¦Á = 90
b = 142.52¦Â = 90
c = 270.9¦Ă = 90
Software Package:
Software NamePurpose
AMoREphasing
CNSrefinement
DPSdata reduction
MOSFLMdata reduction
CCP4data scaling

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2000-11-03
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2024-11-20
    Changes: Data collection, Database references, Derived calculations, Structure summary
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