Fluorine in PDB 6kik: Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat

The structure of Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat, PDB code: 6kik was solved by C.Y.Zhang, X.M.Liu, C.Wang, W.R.Tang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.26 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.594, 84.594, 92.990, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 19

The binding sites of Fluorine atom in the Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat (pdb code 6kik). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat, PDB code: 6kik:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat


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 A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:25.0 occ:1.00 F1 A:TOL301 0.0 25.0 1.0 C1 A:TOL301 1.3 21.2 1.0 F2 A:TOL301 2.1 30.1 1.0 F3 A:TOL301 2.2 31.7 1.0 C2 A:TOL301 2.3 16.5 1.0 O1 A:TOL301 2.4 21.9 1.0 C3 A:TOL301 2.7 17.8 1.0 CG A:GLU27 3.5 16.6 1.0 C12 A:TOL301 3.7 19.7 1.0 C4 A:TOL301 3.7 17.4 1.0 OE2 A:GLU27 3.8 31.2 1.0 C5 A:TOL301 4.1 15.0 1.0 CD A:GLU27 4.2 21.8 1.0 C11 A:TOL301 4.3 24.4 1.0 CB A:GLU27 4.6 16.1 1.0 C7 A:TOL301 4.8 19.7 1.0 C6 A:TOL301 5.0 14.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.1 occ:1.00 F2 A:TOL301 0.0 30.1 1.0 C1 A:TOL301 1.3 21.2 1.0 F1 A:TOL301 2.1 25.0 1.0 F3 A:TOL301 2.2 31.7 1.0 C2 A:TOL301 2.3 16.5 1.0 C11 A:TOL301 2.8 24.4 1.0 C12 A:TOL301 2.9 19.7 1.0 C3 A:TOL301 3.5 17.8 1.0 O1 A:TOL301 3.9 21.9 1.0 C10 A:TOL301 4.1 32.9 1.0 C7 A:TOL301 4.3 19.7 1.0 OE2 A:GLU27 4.6 31.2 1.0 C5 A:TOL301 4.7 15.0 1.0 C6 A:TOL301 5.0 14.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.7 occ:1.00 F3 A:TOL301 0.0 31.7 1.0 C1 A:TOL301 1.3 21.2 1.0 F1 A:TOL301 2.2 25.0 1.0 F2 A:TOL301 2.2 30.1 1.0 C2 A:TOL301 2.3 16.5 1.0 OE2 A:GLU27 2.8 31.2 1.0 C12 A:TOL301 3.1 19.7 1.0 C11 A:TOL301 3.2 24.4 1.0 C3 A:TOL301 3.4 17.8 1.0 CG A:GLU27 3.4 16.6 1.0 CD A:GLU27 3.4 21.8 1.0 O1 A:TOL301 3.7 21.9 1.0 CZ2 A:TRP21 3.9 13.1 1.0 CH2 A:TRP21 4.2 14.1 1.0 C7 A:TOL301 4.4 19.7 1.0 C10 A:TOL301 4.5 32.9 1.0 OE1 A:GLU27 4.5 19.3 1.0 C5 A:TOL301 4.6 15.0 1.0 CB A:GLU27 4.9 16.1 1.0 C4 A:TOL301 4.9 17.4 1.0 C6 A:TOL301 5.0 14.8 1.0

C.Y.Zhang, X.M.Liu, C.Wang, W.R.Tang. Crystal Structure of A Thermostable Aldo-Keto Reductase TM1743 in Complex with Inhibitor Tolrestat To Be Published.