Fluorine in PDB 3mb9: Human Aldose Reductase Mutant T113A Complexed with Zopolrestat

All present enzymatic activity of Human Aldose Reductase Mutant T113A Complexed with Zopolrestat:
1.1.1.21;

The structure of Human Aldose Reductase Mutant T113A Complexed with Zopolrestat, PDB code: 3mb9 was solved by C.Koch, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	40.130, 47.190, 47.520, 75.84, 67.43, 77.16
R / Rfree (%)	15.9 / 21.4

The binding sites of Fluorine atom in the Human Aldose Reductase Mutant T113A Complexed with Zopolrestat (pdb code 3mb9). 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 T113A Complexed with Zopolrestat, PDB code: 3mb9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase Mutant T113A 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 T113A Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:27.7 occ:1.00 F1 A:ZST600 0.0 27.7 1.0 C19 A:ZST600 1.4 18.4 1.0 F3 A:ZST600 2.2 28.1 1.0 F2 A:ZST600 2.2 26.1 1.0 C15 A:ZST600 2.3 12.4 1.0 C16 A:ZST600 2.6 12.4 1.0 CD1 A:TYR309 3.3 15.2 1.0 CD A:PRO310 3.3 14.5 1.0 C14 A:ZST600 3.6 15.8 1.0 CE1 A:TYR309 3.7 24.9 1.0 CB A:CYS303 3.8 22.0 1.0 C12 A:ZST600 4.0 17.2 1.0 CA A:TYR309 4.0 15.2 1.0 CG A:TYR309 4.1 13.3 1.0 CE3 A:TRP111 4.1 16.7 1.0 CG A:PRO310 4.2 17.9 1.0 CB A:TYR309 4.4 17.5 1.0 CZ3 A:TRP111 4.4 14.4 1.0 N A:PRO310 4.5 14.5 1.0 O A:CYS303 4.5 19.4 1.0 SG A:CYS303 4.7 22.3 1.0 C13 A:ZST600 4.7 13.1 1.0 C A:TYR309 4.8 16.3 1.0 C11 A:ZST600 4.8 16.3 1.0 CZ A:TYR309 4.9 21.9 1.0 CB A:ALA113 4.9 18.9 1.0 N A:TYR309 4.9 18.6 1.0 C A:CYS303 4.9 17.6 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Mutant T113A 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 T113A Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:26.1 occ:1.00 F2 A:ZST600 0.0 26.1 1.0 C19 A:ZST600 1.3 18.4 1.0 F1 A:ZST600 2.2 27.7 1.0 F3 A:ZST600 2.3 28.1 1.0 C15 A:ZST600 2.4 12.4 1.0 C14 A:ZST600 3.0 15.8 1.0 CB A:ALA113 3.3 18.9 1.0 CB A:CYS303 3.3 22.0 1.0 C16 A:ZST600 3.5 12.4 1.0 SG A:CYS303 3.7 22.3 1.0 CE1 A:PHE115 3.9 16.1 1.0 CZ A:PHE115 4.2 15.2 1.0 CB A:HIS306 4.2 18.5 1.0 O A:CYS303 4.2 19.4 1.0 C13 A:ZST600 4.3 13.1 1.0 CG A:HIS306 4.4 13.9 1.0 CA A:CYS303 4.5 18.2 1.0 CD1 A:TYR309 4.6 15.2 1.0 C12 A:ZST600 4.6 17.2 1.0 CA A:ALA113 4.7 15.7 1.0 C A:CYS303 4.7 17.6 1.0 CD2 A:HIS306 4.7 18.4 1.0 CA A:TYR309 4.8 15.2 1.0 CD A:PRO310 4.9 14.5 1.0 C11 A:ZST600 4.9 16.3 1.0 N A:ALA113 5.0 11.2 1.0 ND1 A:HIS306 5.0 18.5 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Mutant T113A 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 T113A Complexed with Zopolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:28.1 occ:1.00 F3 A:ZST600 0.0 28.1 1.0 C19 A:ZST600 1.4 18.4 1.0 F1 A:ZST600 2.2 27.7 1.0 F2 A:ZST600 2.3 26.1 1.0 C15 A:ZST600 2.4 12.4 1.0 C14 A:ZST600 2.9 15.8 1.0 C16 A:ZST600 3.4 12.4 1.0 CB A:ALA113 3.4 18.9 1.0 CE3 A:TRP111 3.5 16.7 1.0 CB A:TRP111 3.6 13.7 1.0 CD A:PRO310 3.7 14.5 1.0 N A:ALA113 3.9 11.2 1.0 CD A:PRO112 4.0 12.2 1.0 CD2 A:TRP111 4.1 12.1 1.0 CG A:TRP111 4.2 12.7 1.0 C13 A:ZST600 4.2 13.1 1.0 CA A:ALA113 4.3 15.7 1.0 N A:PRO112 4.4 13.3 1.0 CG A:PRO310 4.4 17.9 1.0 CG A:PRO112 4.4 13.0 1.0 CZ3 A:TRP111 4.5 14.4 1.0 C12 A:ZST600 4.6 17.2 1.0 O A:ASP308 4.6 15.8 1.0 CA A:TRP111 4.7 11.8 1.0 C A:TRP111 4.7 13.8 1.0 CA A:TYR309 4.8 15.2 1.0 C11 A:ZST600 4.8 16.3 1.0 C A:PRO112 4.9 19.2 1.0 N A:PRO310 5.0 14.5 1.0

C.Koch, A.Heine, G.Klebe. Ligand-Induced Fit Affects Binding Modes and Provokes Changes in Crystal Packing of Aldose Reductase Biochim.Biophys.Acta V.1810 879 2011.
ISSN: ISSN 0006-3002
PubMed: 21684320
DOI: 10.1016/J.BBAGEN.2011.06.001