5IRP

Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.199 
  • R-Value Work: 0.154 
  • R-Value Observed: 0.157 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 2.2 of the entry. See complete history


Literature

Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.

Bernardo-Garcia, N.Sanchez-Murcia, P.A.Espaillat, A.Martinez-Caballero, S.Cava, F.Hermoso, J.A.Gago, F.

(2019) Org Biomol Chem 17: 4350-4358

  • DOI: https://doi.org/10.1039/c9ob00223e
  • Primary Citation of Related Structures:  
    5IRP, 6Q70, 6Q71, 6Q72

  • PubMed Abstract: 

    Pyridoxal 5'-phosphate (PLP) is a versatile cofactor involved in a large variety of enzymatic processes. Most of PLP-catalysed reactions, such as those of alanine racemases (AlaRs), present a common resting state in which the PLP is covalently bound to an active-site lysine to form an internal aldimine. The crystal structure of BsAlaR grown in the presence of Tris lacks this covalent linkage and the PLP cofactor appears deformylated. However, loss of activity in a Tris buffer only occurred after the solution was frozen prior to carrying out the enzymatic assay. This evidence strongly suggests that Tris can access the active site at subzero temperatures and behave as an alternate racemase substrate leading to mechanism-based enzyme inactivation, a hypothesis that is supported by additional X-ray structures and theoretical results from QM/MM calculations. Taken together, our findings highlight a possibly underappreciated role for a common buffer component widely used in biochemical and biophysical experiments.


  • Organizational Affiliation

    Department of Crystallography and Structural Biology, Institute of Physical Chemistry "Rocasolano", CSIC, 28006 Madrid, Spain. xjuan@iqfr.csic.es.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Alanine racemase 2
A, B
394Bacillus subtilis subsp. subtilis str. 168Mutation(s): 0 
Gene Names: alr2yncDBSU17640
EC: 5.1.1.1
UniProt
Find proteins for P94494 (Bacillus subtilis (strain 168))
Explore P94494 
Go to UniProtKB:  P94494
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP94494
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
UAH
Query on UAH

Download Ideal Coordinates CCD File 
D [auth A],
W [auth B]
(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
C7 H10 N O5 P
CKIPHKBHPIDPOG-UHFFFAOYSA-N
TRS
Query on TRS

Download Ideal Coordinates CCD File 
E [auth A],
X [auth B]
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
C4 H12 N O3
LENZDBCJOHFCAS-UHFFFAOYSA-O
PEG
Query on PEG

Download Ideal Coordinates CCD File 
AA [auth B],
F [auth A],
G [auth A],
Z [auth B]
DI(HYDROXYETHYL)ETHER
C4 H10 O3
MTHSVFCYNBDYFN-UHFFFAOYSA-N
GOL
Query on GOL

Download Ideal Coordinates CCD File 
BA [auth B],
H [auth A]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
CO2
Query on CO2

Download Ideal Coordinates CCD File 
U [auth B],
Y [auth B]
CARBON DIOXIDE
C O2
CURLTUGMZLYLDI-UHFFFAOYSA-N
CL
Query on CL

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C [auth A]
DA [auth B]
I [auth A]
J [auth A]
MA [auth B]
C [auth A],
DA [auth B],
I [auth A],
J [auth A],
MA [auth B],
R [auth A],
V [auth B]
CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
MG
Query on MG

Download Ideal Coordinates CCD File 
CA [auth B]
EA [auth B]
FA [auth B]
GA [auth B]
HA [auth B]
CA [auth B],
EA [auth B],
FA [auth B],
GA [auth B],
HA [auth B],
IA [auth B],
JA [auth B],
K [auth A],
KA [auth B],
L [auth A],
LA [auth B],
M [auth A],
N [auth A],
NA [auth B],
O [auth A],
OA [auth B],
P [auth A],
Q [auth A],
S [auth A],
T [auth A]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 0.199 
  • R-Value Work: 0.154 
  • R-Value Observed: 0.157 
  • Space Group: P 43 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 72.888α = 90
b = 72.888β = 90
c = 332.833γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
Aimlessdata scaling
Cootmodel building
MOLREPphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2017-03-29
    Type: Initial release
  • Version 2.0: 2019-04-24
    Changes: Atomic model, Data collection, Database references
  • Version 2.1: 2019-05-08
    Changes: Advisory, Data collection, Database references
  • Version 2.2: 2024-01-10
    Changes: Data collection, Database references, Derived calculations, Refinement description