2R24

Human Aldose Reductase structure


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.75 Å
  • R-Value Free: 0.166 
  • R-Value Work: 0.129 
  • R-Value Observed: 0.132 

  • Method: NEUTRON DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.291 
  • R-Value Work: 0.257 
  • R-Value Observed: 0.260 

wwPDB Validation   3D Report Full Report


This is version 1.5 of the entry. See complete history


Literature

Quantum model of catalysis based on mobile proton revealed by subatomic X-Ray and neutron diffraction studies of h-Aldose Reductase

Blakeley, M.P.Ruiz, F.Cachau, R.Hazemann, I.Meilleur, F.Mitschler, A.Ginell, S.Afonine, P.Ventura, O.N.Cousido-Siah, A.Haertlein, M.Joachimiak, A.Myles, D.Podjarny, A.

(2008) Proc Natl Acad Sci U S A 105: 1844-1848

  • DOI: https://doi.org/10.1073/pnas.0711659105
  • Primary Citation of Related Structures:  
    2QXW, 2R24

  • PubMed Abstract: 

    We present results of combined studies of the enzyme human aldose reductase (h-AR, 36 kDa) using single-crystal x-ray data (0.66 A, 100K; 0.80 A, 15K; 1.75 A, 293K), neutron Laue data (2.2 A, 293K), and quantum mechanical modeling. These complementary techniques unveil the internal organization and mobility of the hydrogen bond network that defines the properties of the catalytic engine, explaining how this promiscuous enzyme overcomes the simultaneous requirements of efficiency and promiscuity offering a general mechanistic view for this class of enzymes.


  • Organizational Affiliation

    Institut Laue Langevin, 6, Rue Jules Horowitz, BP 156, 38042 Grenoble, France.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Aldose reductase316Homo sapiensMutation(s): 0 
EC: 1.1.1.21
UniProt & NIH Common Fund Data Resources
Find proteins for P15121 (Homo sapiens)
Explore P15121 
Go to UniProtKB:  P15121
PHAROS:  P15121
GTEx:  ENSG00000085662 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP15121
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAP
Query on NAP

Download Ideal Coordinates CCD File 
B [auth A]NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
C21 H28 N7 O17 P3
XJLXINKUBYWONI-NNYOXOHSSA-N
LDT
Query on LDT

Download Ideal Coordinates CCD File 
C [auth A]IDD594
C16 H12 Br F2 N O3 S
JCZUIWYXULSXSW-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
LDT BindingDB:  2R24 IC50: min: 3, max: 30 (nM) from 2 assay(s)
-TΔS: min: -2.26e+1, max: 7.99 (kJ/mol) from 3 assay(s)
ΔH: -4.62e+1 (kJ/mol) from 1 assay(s)
ΔG: min: -4.09e+1, max: -3.13e+1 (kJ/mol) from 4 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.75 Å
  • R-Value Free: 0.166 
  • R-Value Work: 0.129 
  • R-Value Observed: 0.132 
  • Space Group: P 1 21 1
  • Method: NEUTRON DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.291 
  • R-Value Work: 0.257 
  • R-Value Observed: 0.260 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 50.066α = 90
b = 67.126β = 92.41
c = 47.862γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
LAUEGENdata reduction
LSCALEdata scaling
SCALAdata scaling
AMoREphasing

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2008-12-23
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2011-07-27
    Changes: Data collection
  • Version 1.3: 2012-03-14
    Changes: Database references, Structure summary
  • Version 1.4: 2018-04-25
    Changes: Data collection
  • Version 1.5: 2024-02-21
    Changes: Data collection, Database references, Derived calculations