3K3S

Crystal structure of altronate hydrolase (fragment 1-84) from Shigella Flexneri.


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.15 Å
  • R-Value Free: 0.213 
  • R-Value Work: 0.174 
  • R-Value Observed: 0.176 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Crystal structure of altronate hydrolase (fragment 1-84) from Shigella Flexneri.

Hou, J.Chruszcz, M.Xu, X.Le, B.Zimmerman, M.D.Savchenko, A.Edwards, A.M.Joachimiak, A.Minor, W.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Altronate hydrolase
A, B, C, D, E
A, B, C, D, E, F, G, H
105Shigella flexneri 2a str. 2457TMutation(s): 0 
Gene Names: S3338SF3131uxaA
UniProt
Find proteins for A0A0H2VY20 (Shigella flexneri)
Explore A0A0H2VY20 
Go to UniProtKB:  A0A0H2VY20
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0A0H2VY20
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MLA
Query on MLA

Download Ideal Coordinates CCD File 
I [auth A],
M [auth D]
MALONIC ACID
C3 H4 O4
OFOBLEOULBTSOW-UHFFFAOYSA-N
ACT
Query on ACT

Download Ideal Coordinates CCD File 
J [auth B]
L [auth C]
N [auth E]
O [auth F]
Q [auth G]
J [auth B],
L [auth C],
N [auth E],
O [auth F],
Q [auth G],
S [auth H]
ACETATE ION
C2 H3 O2
QTBSBXVTEAMEQO-UHFFFAOYSA-M
CL
Query on CL

Download Ideal Coordinates CCD File 
K [auth B],
P [auth G],
R [auth H]
CHLORIDE ION
Cl
VEXZGXHMUGYJMC-UHFFFAOYSA-M
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
MSE
Query on MSE
A, B, C, D, E
A, B, C, D, E, F, G, H
L-PEPTIDE LINKINGC5 H11 N O2 SeMET
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.15 Å
  • R-Value Free: 0.213 
  • R-Value Work: 0.174 
  • R-Value Observed: 0.176 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 113.968α = 90
b = 40.218β = 104.33
c = 121.001γ = 90
Software Package:
Software NamePurpose
HKL-2000data collection
HKL-3000phasing
MLPHAREphasing
DMmodel building
SHELXDphasing
RESOLVEmodel building
REFMACrefinement
HKL-2000data reduction
HKL-3000data scaling
DMphasing
RESOLVEphasing

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2009-10-27
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Advisory, Version format compliance
  • Version 1.2: 2015-04-29
    Changes: Non-polymer description
  • Version 1.3: 2022-04-13
    Changes: Database references, Derived calculations, Structure summary