Fluorine in PDB 3rx4: Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide

All present enzymatic activity of Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide:
1.1.1.21;

The structure of Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide, PDB code: 3rx4 was solved by X.Zheng, J.Chen, H.Luo, X.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.78 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.584, 66.980, 49.566, 90.00, 91.33, 90.00
R / Rfree (%)	15 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide (pdb code 3rx4). 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 Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide, PDB code: 3rx4:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfide within 5.0Å range: probe atom residue distance (Å) B Occ A:F317 b:11.5 occ:0.53 F A:SFI317 0.0 11.5 0.5 C11 A:SFI317 1.3 13.6 0.5 C7 A:SFI317 2.4 14.4 0.5 C12 A:SFI317 2.4 17.1 0.6 O A:VAL47 2.9 6.9 1.0 O A:HOH530 3.5 15.3 1.0 C A:VAL47 3.6 7.9 1.0 C2 A:SFI317 3.6 16.6 0.4 CG1 A:VAL47 3.6 4.5 1.0 C8 A:SFI317 3.7 22.2 0.8 O A:HOH548 3.7 18.5 1.0 CD1 A:TYR48 3.8 4.2 1.0 CG2 A:VAL47 3.8 6.7 1.0 NE1 A:TRP20 4.0 6.7 1.0 CA A:TYR48 4.1 4.6 1.0 CD1 A:TRP20 4.1 6.6 1.0 N A:TYR48 4.1 4.5 1.0 C4 A:SFI317 4.1 20.1 0.5 CB A:VAL47 4.2 6.8 1.0 CE1 A:TYR48 4.4 5.8 1.0 CA A:VAL47 4.5 6.7 1.0 CG A:TYR48 4.9 4.7 1.0 C1 A:SFI317 4.9 15.1 0.2 O A:HOH374 5.0 7.2 1.0

X.Zheng, L.Zhang, J.Zhai, Y.Chen, H.Luo, X.Hu. The Molecular Basis For Inhibition of Sulindac and Its Metabolites Towards Human Aldose Reductase. Febs Lett. V. 586 55 2012.
ISSN: ISSN 0014-5793
PubMed: 22155003
DOI: 10.1016/J.FEBSLET.2011.11.023