Fluorine in PDB 2pdx: Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat.

All present enzymatic activity of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat.:
1.1.1.21;

The structure of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat., PDB code: 2pdx 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 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.290, 67.260, 47.800, 90.00, 91.40, 90.00
R / Rfree (%)	17.4 / 23.2

The binding sites of Fluorine atom in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat. (pdb code 2pdx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat., PDB code: 2pdx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat.


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 Double Mutant S302R-C303D Complexed with Zopolrestat. within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:23.6 occ:1.00 F1 A:ZST600 0.0 23.6 1.0 C19 A:ZST600 1.3 27.7 1.0 F3 A:ZST600 2.1 35.6 1.0 F2 A:ZST600 2.2 22.8 1.0 C15 A:ZST600 2.3 10.9 1.0 C14 A:ZST600 3.0 10.8 1.0 C16 A:ZST600 3.2 18.8 1.0 CG2 A:THR113 3.5 12.8 1.0 CD A:PRO310 3.6 13.9 1.0 OG1 A:THR113 3.7 11.3 1.0 CD1 A:TYR309 3.7 16.6 1.0 CE3 A:TRP111 4.1 7.0 1.0 CB A:THR113 4.2 7.0 1.0 C13 A:ZST600 4.2 9.4 1.0 CA A:TYR309 4.3 13.0 1.0 CE1 A:TYR309 4.3 17.4 1.0 CZ3 A:TRP111 4.4 9.9 1.0 C12 A:ZST600 4.4 9.8 1.0 CG A:PRO310 4.6 23.6 1.0 CG A:TYR309 4.6 17.5 1.0 N A:PRO310 4.7 12.6 1.0 CB A:TYR309 4.8 19.4 1.0 C11 A:ZST600 4.8 14.4 1.0 CD2 A:TRP111 4.9 7.5 1.0 CG2 A:THR304 4.9 20.0 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat. within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:22.8 occ:1.00 F2 A:ZST600 0.0 22.8 1.0 C19 A:ZST600 1.3 27.7 1.0 F3 A:ZST600 2.0 35.6 1.0 F1 A:ZST600 2.2 23.6 1.0 C15 A:ZST600 2.4 10.9 1.0 C14 A:ZST600 2.8 10.8 1.0 OG1 A:THR113 3.4 11.3 1.0 C16 A:ZST600 3.5 18.8 1.0 CD1 A:LEU301 3.5 51.2 1.0 CG2 A:THR113 3.6 12.8 1.0 CB A:THR113 3.8 7.0 1.0 CZ A:PHE115 3.8 11.1 1.0 CE1 A:PHE115 3.9 6.2 1.0 C13 A:ZST600 4.1 9.4 1.0 CG2 A:THR304 4.2 20.0 1.0 CB A:LEU301 4.3 35.6 1.0 CG A:LEU301 4.4 47.1 1.0 CB A:HIS306 4.6 12.0 1.0 C12 A:ZST600 4.7 9.8 1.0 CD1 A:TYR309 4.7 16.6 1.0 C11 A:ZST600 4.9 14.4 1.0 CG A:HIS306 4.9 15.3 1.0 OG1 A:THR304 4.9 17.2 1.0 CB A:THR304 4.9 21.2 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Aldose Reductase Double Mutant S302R-C303D Complexed with Zopolrestat. within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:35.6 occ:1.00 F3 A:ZST600 0.0 35.6 1.0 C19 A:ZST600 1.3 27.7 1.0 F2 A:ZST600 2.0 22.8 1.0 F1 A:ZST600 2.1 23.6 1.0 C15 A:ZST600 2.4 10.9 1.0 C16 A:ZST600 2.8 18.8 1.0 CB A:LEU301 3.2 35.6 1.0 CD1 A:TYR309 3.3 16.6 1.0 CG2 A:THR304 3.5 20.0 1.0 C14 A:ZST600 3.6 10.8 1.0 CE1 A:TYR309 3.6 17.4 1.0 CD1 A:LEU301 3.7 51.2 1.0 O A:LEU301 3.8 27.1 1.0 CG A:LEU301 3.9 47.1 1.0 O A:LEU300 3.9 29.4 1.0 C12 A:ZST600 4.2 9.8 1.0 C A:LEU301 4.3 22.4 1.0 CB A:THR304 4.3 21.2 1.0 CA A:LEU301 4.4 35.2 1.0 CG A:TYR309 4.5 17.5 1.0 C13 A:ZST600 4.7 9.4 1.0 C A:LEU300 4.8 20.8 1.0 CG2 A:THR113 4.9 12.8 1.0 CB A:TYR309 4.9 19.4 1.0 OG1 A:THR304 4.9 17.2 1.0 C11 A:ZST600 5.0 14.4 1.0 CZ A:TYR309 5.0 13.8 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