Fluorine in PDB 2pd9: Human Aldose Reductase Mutant V47I Complexed with Fidarestat.

All present enzymatic activity of Human Aldose Reductase Mutant V47I Complexed with Fidarestat.:
1.1.1.21;

The structure of Human Aldose Reductase Mutant V47I Complexed with Fidarestat., PDB code: 2pd9 was solved by H.Steuber, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.420, 66.910, 47.310, 90.00, 92.11, 90.00
R / Rfree (%)	15.6 / 23.7

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant V47I Complexed with Fidarestat. (pdb code 2pd9). 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 Human Aldose Reductase Mutant V47I Complexed with Fidarestat., PDB code: 2pd9:

Fluorine binding site 1 out of 1 in the Human Aldose Reductase Mutant V47I Complexed with Fidarestat.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Aldose Reductase Mutant V47I Complexed with Fidarestat. within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:12.1 occ:1.00 F17 A:FID600 0.0 12.1 1.0 C14 A:FID600 1.4 10.7 1.0 C13 A:FID600 2.3 8.4 1.0 C15 A:FID600 2.3 10.5 1.0 O A:ILE47 3.4 11.7 1.0 NE1 A:TRP20 3.5 10.1 1.0 O A:HOH683 3.5 14.3 1.0 CD1 A:ILE47 3.5 12.8 0.3 C16 A:FID600 3.6 10.0 1.0 C12 A:FID600 3.6 9.8 1.0 O A:HOH633 3.7 11.7 1.0 CD1 A:TRP20 3.7 7.9 1.0 CG1 A:ILE47 3.9 22.5 0.7 CD1 A:ILE47 3.9 26.8 0.7 CD1 A:TYR48 4.0 6.6 1.0 CG2 A:ILE47 4.0 12.8 0.7 C A:ILE47 4.0 9.5 1.0 C11 A:FID600 4.1 10.1 1.0 CG1 A:ILE47 4.2 14.5 0.3 CA A:TYR48 4.4 4.7 1.0 CB A:ILE47 4.4 15.5 0.3 CB A:ILE47 4.4 15.5 0.7 N A:TYR48 4.5 7.3 1.0 CE2 A:TRP20 4.5 7.3 1.0 CE1 A:TYR48 4.6 6.9 1.0 O A:HOH601 4.7 10.2 1.0 CG A:TRP20 4.8 6.8 1.0 C7I A:FID600 4.9 9.8 1.0 CA A:ILE47 4.9 10.1 1.0 N1I A:FID600 5.0 8.7 1.0

H.Steuber, A.Heine, A.Podjarny, G.Klebe. Merging the Binding Sites of Aldose and Aldehyde Reductase For Detection of Inhibitor Selectivity-Determining Features. J.Mol.Biol. V. 379 991 2008.
ISSN: ISSN 0022-2836
PubMed: 18495158
DOI: 10.1016/J.JMB.2008.03.063