Fluorine in PDB 3g5e: Human Aldose Reductase Complexed with Idd 740 Inhibitor

All present enzymatic activity of Human Aldose Reductase Complexed with Idd 740 Inhibitor:
1.1.1.21;

The structure of Human Aldose Reductase Complexed with Idd 740 Inhibitor, PDB code: 3g5e was solved by A.D.Podjarny, M.C.Van Zandt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	13.94 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.016, 67.204, 47.861, 90.00, 92.58, 90.00
R / Rfree (%)	14.4 / 18.3

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with Idd 740 Inhibitor (pdb code 3g5e). 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 Complexed with Idd 740 Inhibitor, PDB code: 3g5e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase Complexed with Idd 740 Inhibitor


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 Complexed with Idd 740 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:14.8 occ:1.00 F1 A:Q74320 0.0 14.8 1.0 C2 A:Q74320 1.4 13.1 1.0 C3 A:Q74320 2.4 12.8 1.0 C5 A:Q74320 2.4 11.9 1.0 F4 A:Q74320 2.8 15.8 1.0 CD1 A:TYR309 3.4 12.7 1.0 CB A:CYS303 3.5 16.2 1.0 C9 A:Q74320 3.6 11.0 1.0 CG2 A:THR113 3.7 9.6 1.0 C6 A:Q74320 3.7 11.4 1.0 CD A:PRO310 3.7 12.0 1.0 CE1 A:TYR309 3.9 14.7 1.0 OG1 A:THR113 4.0 8.9 1.0 CE3 A:TRP111 4.1 7.4 1.0 C8 A:Q74320 4.1 10.4 1.0 SG A:CYS303 4.2 17.0 1.0 CZ3 A:TRP111 4.4 7.0 1.0 CB A:THR113 4.4 8.8 1.0 CG A:TYR309 4.5 13.0 1.0 CA A:TYR309 4.5 12.9 1.0 O A:CYS303 4.6 15.7 1.0 CG A:PRO310 4.7 11.6 1.0 F7 A:Q74320 4.7 11.4 1.0 CB A:TYR309 4.8 12.9 1.0 CA A:CYS303 4.8 16.2 1.0 CD2 A:TRP111 4.8 6.6 1.0 N10 A:Q74320 4.8 9.5 1.0 N A:PRO310 4.9 12.1 1.0 C A:CYS303 4.9 15.9 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Complexed with Idd 740 Inhibitor


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 Complexed with Idd 740 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:15.8 occ:1.00 F4 A:Q74320 0.0 15.8 1.0 C3 A:Q74320 1.3 12.8 1.0 C9 A:Q74320 2.3 11.0 1.0 C2 A:Q74320 2.4 13.1 1.0 F1 A:Q74320 2.8 14.8 1.0 N10 A:Q74320 2.8 9.5 1.0 CE1 A:TYR309 3.4 14.7 1.0 N A:LEU300 3.4 18.4 1.0 C8 A:Q74320 3.6 10.4 1.0 C5 A:Q74320 3.6 11.9 1.0 CZ3 A:TRP111 3.7 7.0 1.0 CA A:ALA299 3.7 16.4 1.0 CD1 A:TYR309 4.0 12.7 1.0 C A:ALA299 4.0 17.8 1.0 CH2 A:TRP111 4.1 10.3 1.0 C6 A:Q74320 4.1 11.4 1.0 C12 A:Q74320 4.1 11.1 1.0 CE2 A:PHE311 4.2 12.4 1.0 CB A:CYS303 4.2 16.2 1.0 CE3 A:TRP111 4.3 7.4 1.0 O A:LEU300 4.3 19.1 1.0 CB A:LEU300 4.3 19.3 1.0 CB A:ALA299 4.3 16.5 1.0 CA A:LEU300 4.4 18.8 1.0 CZ A:TYR309 4.4 15.9 1.0 CD2 A:PHE311 4.5 11.7 1.0 OH A:TYR309 4.6 17.7 1.0 SG A:CYS303 4.8 17.0 1.0 N A:ALA299 4.8 14.4 1.0 C A:LEU300 4.8 19.1 1.0 S11 A:Q74320 4.9 10.6 1.0 O A:CYS298 4.9 13.8 0.5 CZ2 A:TRP111 4.9 9.2 1.0 O A:CYS298 4.9 13.0 0.5 CD A:PRO310 5.0 12.0 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Complexed with Idd 740 Inhibitor


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 Complexed with Idd 740 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F320 b:11.4 occ:1.00 F7 A:Q74320 0.0 11.4 1.0 C6 A:Q74320 1.3 11.4 1.0 C5 A:Q74320 2.4 11.9 1.0 C8 A:Q74320 2.4 10.4 1.0 S11 A:Q74320 3.1 10.6 1.0 CH2 A:TRP79 3.4 7.5 1.0 CD1 A:TRP111 3.5 8.2 1.0 SG A:CYS80 3.5 9.4 1.0 CG A:TRP111 3.5 7.3 1.0 CZ A:PHE115 3.6 11.6 1.0 C2 A:Q74320 3.6 13.1 1.0 C9 A:Q74320 3.7 11.0 1.0 NE1 A:TRP111 3.8 7.5 1.0 CD2 A:TRP111 3.8 6.6 1.0 CZ2 A:TRP79 3.8 6.4 1.0 CE2 A:PHE122 3.9 13.9 1.0 CE2 A:PHE115 3.9 8.1 1.0 CE2 A:TRP111 4.0 7.5 1.0 CB A:TRP111 4.0 7.4 1.0 C3 A:Q74320 4.1 12.8 1.0 CZ3 A:TRP79 4.1 7.1 1.0 OG1 A:THR113 4.2 8.9 1.0 CZ A:PHE122 4.5 14.5 1.0 C12 A:Q74320 4.6 11.1 1.0 CE3 A:TRP111 4.6 7.4 1.0 CE1 A:PHE115 4.6 9.7 1.0 N10 A:Q74320 4.7 9.5 1.0 F1 A:Q74320 4.7 14.8 1.0 SG A:CYS303 4.8 17.0 1.0 CB A:CYS80 4.8 7.9 1.0 CD2 A:PHE122 4.9 11.6 1.0 CZ2 A:TRP111 4.9 9.2 1.0 CE2 A:TRP79 4.9 6.8 1.0

M.C.Van Zandt, B.Doan, D.R.Sawicki, J.Sredy, A.D.Podjarny. Discovery of [3-(4,5,7-Trifluoro-Benzothiazol-2-Ylmethyl)- Pyrrolo[2,3-B]Pyridin-1-Yl]Acetic Acids As Highly Potent and Selective Inhibitors of Aldose Reductase For Treatment of Chronic Diabetic Complications. Bioorg.Med.Chem.Lett. V. 19 2006 2009.
ISSN: ISSN 0960-894X
PubMed: 19250825
DOI: 10.1016/J.BMCL.2009.02.037