1ZNK

Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.60 Å
  • R-Value Free: 0.255 
  • R-Value Work: 0.213 
  • R-Value Observed: 0.215 

wwPDB Validation   3D Report Full Report


This is version 2.0 of the entry. See complete history


Literature

Strong Solute-Solute Dispersive Interactions in a Protein-Ligand Complex.

Malham, R.Johnstone, S.Bingham, R.J.Barratt, E.Phillips, S.E.Laughton, C.A.Homans, S.W.

(2005) J Am Chem Soc 127: 17061-17067

  • DOI: https://doi.org/10.1021/ja055454g
  • Primary Citation of Related Structures:  
    1ZND, 1ZNE, 1ZNG, 1ZNH, 1ZNK, 1ZNL

  • PubMed Abstract: 

    The contributions of solute-solute dispersion interactions to binding thermodynamics have generally been thought to be small, due to the surmised equality between solute-solvent dispersion interactions prior to the interaction versus solute-solute dispersion interactions following the interaction. The thermodynamics of binding of primary alcohols to the major urinary protein (MUP-I) indicate that this general assumption is not justified. The enthalpy of binding becomes more favorable with increasing chain length, whereas the entropy of binding becomes less favorable, both parameters showing a linear dependence. Despite the hydrophobicity of the interacting species, these data show that binding is not dominated by the classical hydrophobic effect, but can be attributed to favorable ligand-protein dispersion interactions.


  • Organizational Affiliation

    Astbury Centre for Structural Molecular Biology, School of Biochemistry & Molecular Biology, University of Leeds, UK.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Major Urinary Protein174Mus musculusMutation(s): 0 
Gene Names: MUP1
UniProt
Find proteins for P11589 (Mus musculus)
Explore P11589 
Go to UniProtKB:  P11589
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP11589
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Binding Affinity Annotations 
IDSourceBinding Affinity
F09 BindingDB:  1ZNK -TΔS: 24.81 (kJ/mol) from 1 assay(s)
ΔG: -3.88e+1 (kJ/mol) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.60 Å
  • R-Value Free: 0.255 
  • R-Value Work: 0.213 
  • R-Value Observed: 0.215 
  • Space Group: P 43 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 53.498α = 90
b = 53.498β = 90
c = 137.401γ = 90
Software Package:
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
CNSrefinement
CCP4data scaling
CNSphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2005-12-20
    Type: Initial release
  • Version 1.1: 2008-04-30
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 2.0: 2023-08-23
    Changes: Atomic model, Data collection, Database references, Derived calculations, Refinement description