Fluorine in PDB 6syw: Human Aldose Reductase in Complex with SAR25

All present enzymatic activity of Human Aldose Reductase in Complex with SAR25:
1.1.1.21;

The structure of Human Aldose Reductase in Complex with SAR25, PDB code: 6syw was solved by A.Sandner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.66 / 0.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.318, 66.856, 49.286, 90.00, 91.99, 90.00
R / Rfree (%)	10.9 / 12.3

The binding sites of Fluorine atom in the Human Aldose Reductase in Complex with SAR25 (pdb code 6syw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Aldose Reductase in Complex with SAR25, PDB code: 6syw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Aldose Reductase in Complex with SAR25


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 in Complex with SAR25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:9.7 occ:0.42 F A:M0K403 0.0 9.7 0.4 C8 A:M0K403 1.1 28.7 0.6 C A:M0K403 1.3 9.3 0.4 C7 A:M0K403 2.0 28.8 0.6 C6 A:M0K403 2.1 28.7 0.6 C1 A:M0K403 2.3 9.4 0.4 C12 A:M0K403 2.3 9.0 0.4 HD1 A:TYR48 2.5 6.8 1.0 HA A:TYR48 2.7 7.3 1.0 HD1 A:TRP20 3.0 8.1 1.0 HG13 A:VAL47 3.0 7.8 1.0 HE1 A:TRP20 3.1 8.8 1.0 O A:VAL47 3.1 7.0 1.0 O A:HOH821 3.1 18.2 0.5 CD1 A:TYR48 3.4 5.7 1.0 CD1 A:TRP20 3.4 6.7 1.0 NE1 A:TRP20 3.4 7.3 1.0 C5 A:M0K403 3.4 28.4 0.6 O A:HOH891 3.5 16.2 1.0 C2 A:M0K403 3.6 9.1 0.4 C9 A:M0K403 3.6 8.3 0.4 CA A:TYR48 3.6 6.1 1.0 C A:VAL47 3.7 6.3 1.0 O A:HOH731 3.7 21.4 1.0 HG22 A:VAL47 3.7 9.3 1.0 O A:HOH560 3.9 10.0 1.0 HE1 A:TYR48 3.9 7.1 1.0 N A:TYR48 3.9 5.7 1.0 CG1 A:VAL47 4.0 6.5 1.0 C3 A:M0K403 4.1 9.4 0.4 CE1 A:TYR48 4.1 5.9 1.0 O A:HOH676 4.1 11.7 1.0 N A:M0K403 4.1 28.1 0.6 CG A:TYR48 4.3 5.9 1.0 HG11 A:VAL47 4.3 7.8 1.0 CB A:TYR48 4.5 6.0 1.0 CG2 A:VAL47 4.5 7.7 1.0 H A:TYR48 4.6 6.8 1.0 HG12 A:VAL47 4.6 7.8 1.0 C A:TYR48 4.6 6.3 1.0 CG A:TRP20 4.6 6.2 1.0 CB A:VAL47 4.6 6.9 1.0 CE2 A:TRP20 4.6 6.9 1.0 HB3 A:TYR48 4.7 7.2 1.0 O1 A:M0K403 4.7 7.1 0.4 CA A:VAL47 4.7 6.4 1.0 HG21 A:VAL47 4.8 9.3 1.0 O A:TYR48 4.8 7.2 1.0 C4 A:M0K403 4.9 27.9 0.6 O1 A:M0K403 4.9 27.6 0.6 C10 A:M0K403 5.0 6.5 0.4

Fluorine binding site 2 out of 2 in the Human Aldose Reductase in Complex with SAR25


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 in Complex with SAR25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:27.6 occ:0.58 F A:M0K403 0.0 27.6 0.6 C8 A:M0K403 0.6 11.6 0.4 C A:M0K403 1.4 27.6 0.6 C7 A:M0K403 1.5 11.8 0.4 C6 A:M0K403 1.8 11.7 0.4 H A:LEU300 2.3 15.4 1.0 C1 A:M0K403 2.3 27.6 0.6 C12 A:M0K403 2.3 27.6 0.6 HA A:CYS298 2.5 10.4 1.0 HB3 A:CYS298 2.8 11.9 1.0 C5 A:M0K403 3.1 10.9 0.4 CA A:CYS298 3.1 8.7 1.0 N A:LEU300 3.2 12.8 1.0 H A:ALA299 3.2 12.1 1.0 C A:CYS298 3.3 8.7 1.0 CB A:CYS298 3.3 9.9 1.0 HG A:CYS298 3.3 13.7 1.0 N A:ALA299 3.3 10.1 1.0 HA A:LEU300 3.4 16.8 1.0 O A:HOH725 3.5 21.3 1.0 C9 A:M0K403 3.6 27.6 0.6 C2 A:M0K403 3.6 27.6 0.6 HZ2 A:TRP219 3.7 13.0 1.0 HZ2 A:TRP111 3.7 11.3 1.0 HH2 A:TRP111 3.7 11.2 1.0 O A:HOH685 3.7 13.4 1.0 HH2 A:TRP219 3.8 13.8 1.0 CA A:LEU300 3.8 14.0 1.0 SG A:CYS298 3.9 11.4 1.0 HB2 A:LEU300 4.0 17.1 1.0 O A:CYS298 4.0 9.7 1.0 CZ2 A:TRP219 4.1 10.8 1.0 CH2 A:TRP219 4.1 11.5 1.0 N A:M0K403 4.1 10.3 0.4 C3 A:M0K403 4.1 27.7 0.6 C A:ALA299 4.2 12.4 1.0 HD12 A:LEU300 4.2 19.2 1.0 HB2 A:CYS298 4.2 11.9 1.0 CZ2 A:TRP111 4.2 9.5 1.0 CH2 A:TRP111 4.2 9.3 1.0 CA A:ALA299 4.3 11.6 1.0 CB A:LEU300 4.5 14.2 1.0 N A:CYS298 4.5 8.7 1.0 HD13 A:LEU300 4.5 19.2 1.0 O A:VAL297 4.6 9.6 1.0 H A:LEU301 4.7 19.1 1.0 O1 A:M0K403 4.8 27.6 0.6 CD1 A:LEU300 4.8 16.0 1.0 C4 A:M0K403 4.8 10.2 0.4 HA A:ALA299 4.8 14.0 1.0 O A:M0K403 4.9 10.6 0.4 C A:VAL297 5.0 9.4 1.0

A.Sandner, A.Heine, G.Klebe, W.Diederich, F.M.Scheer. Human Aldose Reductase in Complex with SAR25 To Be Published.