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Fluorine in PDB 3h4g: Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity

Enzymatic activity of Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity

All present enzymatic activity of Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity:
1.1.1.2;

Protein crystallography data

The structure of Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity, PDB code: 3h4g was solved by V.Carbone, O.El-Kabbani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.85
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 67.301, 67.301, 244.741, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity (pdb code 3h4g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity, PDB code: 3h4g:

Fluorine binding site 1 out of 1 in 3h4g

Go back to Fluorine Binding Sites List in 3h4g
Fluorine binding site 1 out of 1 in the Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Aldehyde Reductase Holoenzyme in Complex with Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2401

b:20.9
occ:1.00
 F17 A:FID2401 0.0 20.9 1.0
C14 A:FID2401 1.3 20.6 1.0
C13 A:FID2401 2.4 19.4 1.0
C15 A:FID2401 2.4 20.8 1.0
O A:ILE49 3.3 11.5 1.0
NE1 A:TRP22 3.6 12.7 1.0
O A:HOH2246 3.6 27.4 1.0
C12 A:FID2401 3.6 19.4 1.0
C16 A:FID2401 3.7 20.9 1.0
CG1 A:ILE49 3.7 11.8 1.0
C A:ILE49 3.8 11.6 1.0
O A:HOH2069 3.8 43.2 1.0
CD1 A:TRP22 3.9 13.2 1.0
CD1 A:TYR50 3.9 9.2 1.0
CG2 A:ILE49 3.9 11.2 1.0
C11 A:FID2401 4.1 20.0 1.0
CA A:TYR50 4.2 11.3 1.0
N A:TYR50 4.3 11.0 1.0
CB A:ILE49 4.3 11.5 1.0
CE1 A:TYR50 4.5 10.3 1.0
CE2 A:TRP22 4.6 12.4 1.0
O A:HOH2285 4.7 48.5 1.0
CA A:ILE49 4.7 11.5 1.0
O A:HOH2014 4.8 12.3 1.0
C7I A:FID2401 4.9 17.6 1.0
CD1 A:ILE49 4.9 11.9 1.0
CG A:TYR50 5.0 10.5 1.0
N1I A:FID2401 5.0 17.2 1.0
CG A:TRP22 5.0 11.9 1.0

Reference:

O.El-Kabbani, V.Carbone, C.Darmanin, M.Oka, A.Mitschler, A.Podjarny, C.Schulze-Briese, R.P.Chung. Structure of Aldehyde Reductase Holoenzyme in Complex with the Potent Aldose Reductase Inhibitor Fidarestat: Implications For Inhibitor Binding and Selectivity J.Med.Chem. V. 48 5536 2005.
ISSN: ISSN 0022-2623
PubMed: 16107153
DOI: 10.1021/JM050412O
Page generated: Wed Jul 31 19:06:55 2024

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