Fluorine in PDB 4gca: Complex of Aldose Reductase with Inhibitor Idd 1219

All present enzymatic activity of Complex of Aldose Reductase with Inhibitor Idd 1219:
1.1.1.21;

The structure of Complex of Aldose Reductase with Inhibitor Idd 1219, PDB code: 4gca was solved by A.D.Podjarny, M.Van Zandt, L.S.Geraci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.74 / 0.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	47.102, 47.218, 39.953, 67.83, 76.96, 76.15
R / Rfree (%)	13.4 / 14.5

The binding sites of Fluorine atom in the Complex of Aldose Reductase with Inhibitor Idd 1219 (pdb code 4gca). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Complex of Aldose Reductase with Inhibitor Idd 1219, PDB code: 4gca:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Complex of Aldose Reductase with Inhibitor Idd 1219


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of Aldose Reductase with Inhibitor Idd 1219 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:9.1 occ:1.00 F4 A:2X9402 0.0 9.1 1.0 C33 A:2X9402 1.3 7.8 1.0 C36 A:2X9402 2.3 8.0 1.0 C37 A:2X9402 2.3 7.0 1.0 F13 A:2X9402 2.7 9.4 1.0 CD1 A:TYR309 3.4 9.7 1.0 CB A:CYS303 3.5 12.1 1.0 C34 A:2X9402 3.6 6.6 1.0 C35 A:2X9402 3.6 6.9 1.0 CE1 A:TYR309 3.7 10.7 1.0 CD A:PRO310 3.8 7.4 1.0 CG2 A:THR113 3.8 7.1 1.0 CE3 A:TRP111 3.9 6.1 1.0 OG1 A:THR113 4.0 6.6 1.0 C32 A:2X9402 4.1 6.5 1.0 SG A:CYS303 4.2 12.7 1.0 CZ3 A:TRP111 4.2 7.0 1.0 CG A:TYR309 4.5 9.1 1.0 CB A:THR113 4.5 6.7 1.0 CG A:PRO310 4.6 7.6 1.0 CA A:TYR309 4.6 8.4 1.0 O A:CYS303 4.6 11.2 1.0 F38 A:2X9402 4.7 6.9 1.0 CD2 A:TRP111 4.7 5.4 1.0 N29 A:2X9402 4.8 7.0 1.0 CA A:CYS303 4.8 11.4 1.0 CB A:TYR309 4.9 8.8 1.0 C A:CYS303 4.9 11.4 1.0 N A:PRO310 4.9 7.7 1.0

Fluorine binding site 2 out of 3 in the Complex of Aldose Reductase with Inhibitor Idd 1219


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex of Aldose Reductase with Inhibitor Idd 1219 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:9.4 occ:1.00 F13 A:2X9402 0.0 9.4 1.0 C36 A:2X9402 1.3 8.0 1.0 C35 A:2X9402 2.3 6.9 1.0 C33 A:2X9402 2.4 7.8 1.0 F4 A:2X9402 2.7 9.1 1.0 N29 A:2X9402 2.9 7.0 1.0 N A:LEU300 3.2 11.6 1.0 CE1 A:TYR309 3.4 10.7 1.0 CA A:ALA299 3.5 11.1 1.0 C32 A:2X9402 3.6 6.5 1.0 C37 A:2X9402 3.6 7.0 1.0 CZ3 A:TRP111 3.7 7.0 1.0 C A:ALA299 3.8 11.6 1.0 CB A:ALA299 3.9 11.7 1.0 CD1 A:TYR309 4.0 9.7 1.0 C34 A:2X9402 4.1 6.6 1.0 CH2 A:TRP111 4.1 7.1 1.0 O A:LEU300 4.1 12.9 1.0 C28 A:2X9402 4.2 6.5 1.0 CA A:LEU300 4.2 12.6 1.0 CE3 A:TRP111 4.2 6.1 1.0 CB A:CYS303 4.2 12.1 1.0 CB A:LEU300 4.2 13.7 1.0 CE2 A:PHE311 4.3 8.4 1.0 CZ A:TYR309 4.3 11.2 1.0 OH A:TYR309 4.5 12.5 1.0 CD2 A:PHE311 4.6 8.5 1.0 C A:LEU300 4.6 13.0 1.0 N A:ALA299 4.7 9.9 1.0 SG A:CYS303 4.8 12.7 1.0 O A:ALA299 4.9 13.2 1.0 O A:CYS298 4.9 8.8 0.7 S30 A:2X9402 4.9 6.3 1.0 O A:CYS298 5.0 9.8 0.3 CZ2 A:TRP111 5.0 6.4 1.0

Fluorine binding site 3 out of 3 in the Complex of Aldose Reductase with Inhibitor Idd 1219


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex of Aldose Reductase with Inhibitor Idd 1219 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:6.9 occ:1.00 F38 A:2X9402 0.0 6.9 1.0 C34 A:2X9402 1.3 6.6 1.0 C37 A:2X9402 2.4 7.0 1.0 C32 A:2X9402 2.4 6.5 1.0 S30 A:2X9402 3.1 6.3 1.0 CZ A:PHE115 3.4 7.8 1.0 SG A:CYS80 3.4 5.7 1.0 CH2 A:TRP79 3.4 6.6 1.0 CG A:TRP111 3.5 5.1 1.0 CD1 A:TRP111 3.5 5.4 1.0 C33 A:2X9402 3.6 7.8 1.0 C35 A:2X9402 3.6 6.9 1.0 CE2 A:PHE115 3.7 7.7 1.0 CD2 A:TRP111 3.7 5.4 1.0 NE1 A:TRP111 3.8 5.7 1.0 CZ2 A:TRP79 3.9 6.4 1.0 CE2 A:TRP111 3.9 5.7 1.0 CB A:TRP111 4.0 5.1 1.0 CE1 A:PHE122 4.0 9.0 1.0 C36 A:2X9402 4.1 8.0 1.0 OG1 A:THR113 4.1 6.6 1.0 CZ3 A:TRP79 4.2 6.0 1.0 CE1 A:PHE115 4.4 7.9 1.0 CE3 A:TRP111 4.5 6.1 1.0 C28 A:2X9402 4.6 6.5 1.0 CZ A:PHE122 4.6 9.0 1.0 N29 A:2X9402 4.7 7.0 1.0 F4 A:2X9402 4.7 9.1 1.0 CB A:CYS80 4.7 5.6 1.0 SG A:CYS303 4.8 12.7 1.0 CZ2 A:TRP111 4.8 6.4 1.0 CD2 A:PHE115 4.9 7.1 1.0 CD1 A:PHE122 4.9 8.8 1.0 CE2 A:TRP79 4.9 6.0 1.0

A.D.Podjarny, M.Van Zandt, L.S.Geraci. Complex of Aldose Reductase with Inhibitor Idd 1219 To Be Published.