Fluorine in PDB 2pd5: Human Aldose Reductase Mutant V47I Complexed with Zopolrestat

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

The structure of Human Aldose Reductase Mutant V47I Complexed with Zopolrestat, PDB code: 2pd5 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 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.510, 47.320, 47.380, 75.77, 67.27, 76.27
R / Rfree (%)	17.3 / 24.7

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant V47I Complexed with Zopolrestat (pdb code 2pd5). 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 Mutant V47I Complexed with Zopolrestat, PDB code: 2pd5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase Mutant V47I 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 Mutant V47I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:22.9 occ:1.00 F1 A:ZST600 0.0 22.9 1.0 C19 A:ZST600 1.4 20.9 1.0 F3 A:ZST600 2.0 22.9 1.0 F2 A:ZST600 2.1 25.9 1.0 C15 A:ZST600 2.3 21.0 1.0 C14 A:ZST600 2.8 21.1 1.0 CD A:PRO310 3.2 17.6 1.0 CE3 A:TRP111 3.3 18.2 1.0 CG2 A:THR113 3.3 17.9 1.0 OG1 A:THR113 3.4 17.5 1.0 C16 A:ZST600 3.4 23.9 1.0 CG A:PRO310 3.8 18.9 1.0 CD2 A:TRP111 3.9 14.4 1.0 CB A:TRP111 4.0 14.5 1.0 CD A:PRO112 4.0 14.5 1.0 CB A:THR113 4.0 17.1 1.0 CZ3 A:TRP111 4.1 19.0 1.0 C13 A:ZST600 4.1 17.7 1.0 CG A:TRP111 4.3 13.7 1.0 CG A:PRO112 4.4 16.7 1.0 CD1 A:TYR309 4.6 25.1 1.0 C12 A:ZST600 4.6 24.1 1.0 N A:THR113 4.6 15.0 1.0 N A:PRO310 4.6 16.8 1.0 N A:PRO112 4.7 15.0 1.0 CA A:TYR309 4.8 17.4 1.0 C11 A:ZST600 4.8 17.9 1.0 O A:ASP308 4.9 20.6 1.0 CA A:TRP111 5.0 15.2 1.0 CE1 A:TYR309 5.0 28.6 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Mutant V47I 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 Mutant V47I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:25.9 occ:1.00 F2 A:ZST600 0.0 25.9 1.0 C19 A:ZST600 1.3 20.9 1.0 F1 A:ZST600 2.1 22.9 1.0 F3 A:ZST600 2.2 22.9 1.0 C15 A:ZST600 2.4 21.0 1.0 C14 A:ZST600 3.1 21.1 1.0 CB A:CYS303 3.1 35.6 1.0 CG2 A:THR113 3.2 17.9 1.0 C16 A:ZST600 3.5 23.9 1.0 CD1 A:TYR309 3.5 25.1 1.0 OG1 A:THR113 3.6 17.5 1.0 SG A:CYS303 3.8 28.6 1.0 CB A:THR113 3.9 17.1 1.0 O A:CYS303 4.0 23.1 1.0 CE1 A:TYR309 4.1 28.6 1.0 CD A:PRO310 4.2 17.6 1.0 CA A:CYS303 4.3 28.8 1.0 C13 A:ZST600 4.4 17.7 1.0 CA A:TYR309 4.4 17.4 1.0 C A:CYS303 4.4 21.1 1.0 CG A:TYR309 4.5 24.2 1.0 C12 A:ZST600 4.7 24.1 1.0 CB A:TYR309 4.7 18.1 1.0 CB A:HIS306 4.8 23.0 1.0 CE1 A:PHE115 4.9 21.8 1.0 C11 A:ZST600 5.0 17.9 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Mutant V47I 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 Mutant V47I Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:22.9 occ:1.00 F3 A:ZST600 0.0 22.9 1.0 C19 A:ZST600 1.3 20.9 1.0 F1 A:ZST600 2.0 22.9 1.0 F2 A:ZST600 2.2 25.9 1.0 C15 A:ZST600 2.3 21.0 1.0 C16 A:ZST600 2.7 23.9 1.0 CD A:PRO310 3.1 17.6 1.0 CD1 A:TYR309 3.2 25.1 1.0 CE1 A:TYR309 3.2 28.6 1.0 C14 A:ZST600 3.6 21.1 1.0 CG A:PRO310 3.8 18.9 1.0 CE3 A:TRP111 3.9 18.2 1.0 CZ3 A:TRP111 4.0 19.0 1.0 C12 A:ZST600 4.1 24.1 1.0 CG A:TYR309 4.2 24.2 1.0 CZ A:TYR309 4.3 26.9 1.0 CB A:CYS303 4.4 35.6 1.0 N A:PRO310 4.4 16.8 1.0 CE2 A:PHE311 4.4 19.3 1.0 CA A:TYR309 4.6 17.4 1.0 CD2 A:PHE311 4.6 21.7 1.0 CG2 A:THR113 4.7 17.9 1.0 C13 A:ZST600 4.7 17.7 1.0 CD2 A:TRP111 4.8 14.4 1.0 CB A:TYR309 4.9 18.1 1.0 OH A:TYR309 4.9 30.8 1.0 C11 A:ZST600 4.9 17.9 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