3SI7

The crystal structure of the NBD1 domain of the mouse CFTR protein, deltaF508 mutant


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.25 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.184 

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Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

Requirements for efficient correction of DeltaF508 CFTR revealed by analyses of evolved sequences

Mendoza, J.L.Schmidt, A.Li, Q.Nuvaga, E.Barrett, T.Bridges, R.J.Feranchak, A.P.Brautigam, C.A.Thomas, P.J.

(2012) Cell 148: 164-174

  • DOI: https://doi.org/10.1016/j.cell.2011.11.023
  • Primary Citation of Related Structures:  
    3SI7

  • PubMed Abstract: 

    Misfolding of ΔF508 cystic fibrosis (CF) transmembrane conductance regulator (CFTR) underlies pathology in most CF patients. F508 resides in the first nucleotide-binding domain (NBD1) of CFTR near a predicted interface with the fourth intracellular loop (ICL4). Efforts to identify small molecules that restore function by correcting the folding defect have revealed an apparent efficacy ceiling. To understand the mechanistic basis of this obstacle, positions statistically coupled to 508, in evolved sequences, were identified and assessed for their impact on both NBD1 and CFTR folding. The results indicate that both NBD1 folding and interaction with ICL4 are altered by the ΔF508 mutation and that correction of either individual process is only partially effective. By contrast, combination of mutations that counteract both defects restores ΔF508 maturation and function to wild-type levels. These results provide a mechanistic rationale for the limited efficacy of extant corrector compounds and suggest approaches for identifying compounds that correct both defective steps.


  • Organizational Affiliation

    Molecular Biophysics Program, and Department of Physiology, University of Texas Southwestern Medical Center, Dallas, TX 75390-9040, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Cystic fibrosis transmembrane conductance regulator
A, B, C, D
285Mus musculusMutation(s): 0 
Gene Names: CftrAbcc7
EC: 3.6.3.49
UniProt
Find proteins for P26361 (Mus musculus)
Explore P26361 
Go to UniProtKB:  P26361
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP26361
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ATP
Query on ATP

Download Ideal Coordinates CCD File 
E [auth A],
J [auth B],
N [auth C],
S [auth D]
ADENOSINE-5'-TRIPHOSPHATE
C10 H16 N5 O13 P3
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
ACT
Query on ACT

Download Ideal Coordinates CCD File 
H [auth A]
I [auth A]
M [auth B]
Q [auth C]
R [auth C]
H [auth A],
I [auth A],
M [auth B],
Q [auth C],
R [auth C],
V [auth D],
W [auth D]
ACETATE ION
C2 H3 O2
QTBSBXVTEAMEQO-UHFFFAOYSA-M
MG
Query on MG

Download Ideal Coordinates CCD File 
F [auth A]
G [auth A]
K [auth B]
L [auth B]
O [auth C]
F [auth A],
G [auth A],
K [auth B],
L [auth B],
O [auth C],
P [auth C],
T [auth D],
U [auth D]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.25 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.181 
  • R-Value Observed: 0.184 
  • Space Group: P 4 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 170.546α = 90
b = 170.546β = 90
c = 109.37γ = 90
Software Package:
Software NamePurpose
SBC-Collectdata collection
PHENIXmodel building
PHENIXrefinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing

Structure Validation

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Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2012-02-01
    Type: Initial release
  • Version 1.1: 2013-01-23
    Changes: Database references
  • Version 1.2: 2024-02-28
    Changes: Data collection, Database references, Derived calculations