Fluorine in PDB 2fz8: Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking).

All present enzymatic activity of Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking).:
1.1.1.21;

The structure of Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking)., PDB code: 2fz8 was solved by H.Steuber, M.Zentgraf, C.Gerlach, C.A.Sotriffer, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.324, 66.902, 47.229, 90.00, 92.92, 90.00
R / Rfree (%)	15.6 / 19.7

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking). (pdb code 2fz8). 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 Inhibitor Zopolrestat at 1.48 A(1 Day Soaking)., PDB code: 2fz8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking).


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 Inhibitor Zopolrestat at 1.48 A(1 Day Soaking). within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:13.1 occ:1.00 F1 A:ZST600 0.0 13.1 1.0 C19 A:ZST600 1.4 13.0 1.0 F3 A:ZST600 2.1 17.7 1.0 F2 A:ZST600 2.1 15.5 1.0 C15 A:ZST600 2.3 9.1 1.0 C14 A:ZST600 2.8 10.5 1.0 CE3 A:TRP111 3.2 10.9 1.0 OG1 A:THR113 3.2 10.2 1.0 CG2 A:THR113 3.3 11.4 1.0 CD A:PRO310 3.4 13.7 1.0 C16 A:ZST600 3.4 11.2 1.0 CD2 A:TRP111 3.9 10.4 1.0 CB A:THR113 3.9 11.0 1.0 CB A:TRP111 3.9 10.5 1.0 CG A:PRO310 3.9 12.0 1.0 CZ3 A:TRP111 4.0 11.3 1.0 C13 A:ZST600 4.1 13.7 1.0 CG A:TRP111 4.2 7.1 1.0 CD A:PRO112 4.2 10.0 1.0 CG A:PRO112 4.5 8.3 1.0 N A:THR113 4.5 11.1 1.0 C12 A:ZST600 4.5 10.1 1.0 CD1 A:TYR309 4.6 19.4 1.0 N A:PRO310 4.7 14.2 1.0 N A:PRO112 4.7 8.5 1.0 C11 A:ZST600 4.8 9.5 1.0 CA A:TYR309 4.8 11.3 1.0 CA A:THR113 4.9 10.0 1.0 CA A:TRP111 4.9 9.8 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking).


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 Inhibitor Zopolrestat at 1.48 A(1 Day Soaking). within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:15.5 occ:1.00 F2 A:ZST600 0.0 15.5 1.0 C19 A:ZST600 1.3 13.0 1.0 F1 A:ZST600 2.1 13.1 1.0 F3 A:ZST600 2.2 17.7 1.0 C15 A:ZST600 2.4 9.1 1.0 C14 A:ZST600 3.1 10.5 1.0 CB A:CYS303 3.2 20.3 1.0 CG2 A:THR113 3.2 11.4 1.0 C16 A:ZST600 3.4 11.2 1.0 OG1 A:THR113 3.5 10.2 1.0 CD1 A:TYR309 3.6 19.4 1.0 O A:CYS303 3.8 17.2 1.0 CB A:THR113 3.9 11.0 1.0 SG A:CYS303 4.1 17.3 1.0 CD A:PRO310 4.2 13.7 1.0 CE1 A:TYR309 4.2 15.0 1.0 C A:CYS303 4.3 13.9 1.0 C13 A:ZST600 4.4 13.7 1.0 CA A:CYS303 4.4 16.5 1.0 CA A:TYR309 4.5 11.3 1.0 CG A:TYR309 4.5 14.1 1.0 CB A:TYR309 4.6 17.9 1.0 C12 A:ZST600 4.6 10.1 1.0 CB A:HIS306 4.7 14.9 1.0 CE1 A:PHE115 4.8 11.8 1.0 CZ A:PHE115 4.9 15.0 1.0 CE3 A:TRP111 5.0 10.9 1.0 C11 A:ZST600 5.0 9.5 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat at 1.48 A(1 Day Soaking).


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 Inhibitor Zopolrestat at 1.48 A(1 Day Soaking). within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:17.7 occ:1.00 F3 A:ZST600 0.0 17.7 1.0 C19 A:ZST600 1.3 13.0 1.0 F1 A:ZST600 2.1 13.1 1.0 F2 A:ZST600 2.2 15.5 1.0 C15 A:ZST600 2.3 9.1 1.0 C16 A:ZST600 2.7 11.2 1.0 CD1 A:TYR309 3.0 19.4 1.0 CD A:PRO310 3.1 13.7 1.0 CE1 A:TYR309 3.1 15.0 1.0 C14 A:ZST600 3.6 10.5 1.0 CG A:PRO310 3.8 12.0 1.0 CE3 A:TRP111 3.8 10.9 1.0 CZ3 A:TRP111 3.9 11.3 1.0 CG A:TYR309 4.1 14.1 1.0 C12 A:ZST600 4.1 10.1 1.0 CZ A:TYR309 4.3 20.4 1.0 N A:PRO310 4.4 14.2 1.0 CB A:CYS303 4.4 20.3 1.0 CA A:TYR309 4.5 11.3 1.0 CG2 A:THR113 4.6 11.4 1.0 CB A:TYR309 4.7 17.9 1.0 CE2 A:PHE311 4.7 14.4 1.0 C13 A:ZST600 4.7 13.7 1.0 CD2 A:PHE311 4.8 11.1 1.0 CD2 A:TRP111 4.8 10.4 1.0 C11 A:ZST600 4.9 9.5 1.0 CH2 A:TRP111 4.9 10.9 1.0 C A:TYR309 5.0 13.4 1.0 OH A:TYR309 5.0 19.1 1.0

H.Steuber, M.Zentgraf, C.Gerlach, C.A.Sotriffer, A.Heine, G.Klebe. Expect the Unexpected or Caveat For Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated Under Varying Soaking and Co-Crystallisation Conditions. J.Mol.Biol. V. 363 174 2006.
ISSN: ISSN 0022-2836
PubMed: 16952371
DOI: 10.1016/J.JMB.2006.08.011