Fluorine in PDB 2duz: Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2)

All present enzymatic activity of Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2):
1.1.1.21;

The structure of Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2), PDB code: 2duz was solved by H.Steuber, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.400, 67.100, 47.200, 90.00, 92.80, 90.00
R / Rfree (%)	16.4 / 22.1

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2) (pdb code 2duz). 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 After 3 Days Soaking (3DAYS_SOAKED_2), PDB code: 2duz:
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 After 3 Days Soaking (3DAYS_SOAKED_2)


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 After 3 Days Soaking (3DAYS_SOAKED_2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:12.8 occ:1.00 F1 A:ZST600 0.0 12.8 1.0 C19 A:ZST600 1.4 17.7 1.0 F3 A:ZST600 2.1 12.1 1.0 F2 A:ZST600 2.1 12.1 1.0 C15 A:ZST600 2.3 12.1 1.0 C14 A:ZST600 2.7 5.2 1.0 CE3 A:TRP111 3.3 6.9 1.0 OG1 A:THR113 3.3 7.3 1.0 CG2 A:THR113 3.3 12.3 1.0 CD A:PRO310 3.3 13.3 1.0 C16 A:ZST600 3.4 8.2 1.0 CG A:PRO310 3.9 11.5 1.0 CB A:THR113 4.0 7.8 1.0 CD2 A:TRP111 4.0 9.3 1.0 CZ3 A:TRP111 4.0 11.8 1.0 C13 A:ZST600 4.0 10.9 1.0 CB A:TRP111 4.0 6.8 1.0 CD A:PRO112 4.3 4.8 1.0 CG A:TRP111 4.3 4.7 1.0 CG A:PRO112 4.5 8.7 1.0 C12 A:ZST600 4.5 8.2 1.0 CD1 A:TYR309 4.6 14.0 1.0 N A:THR113 4.6 9.3 1.0 N A:PRO310 4.7 11.5 1.0 CA A:TYR309 4.7 11.1 1.0 C11 A:ZST600 4.7 4.9 1.0 N A:PRO112 4.9 6.8 1.0 CA A:THR113 5.0 4.7 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2)


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 After 3 Days Soaking (3DAYS_SOAKED_2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:12.1 occ:1.00 F2 A:ZST600 0.0 12.1 1.0 C19 A:ZST600 1.3 17.7 1.0 F1 A:ZST600 2.1 12.8 1.0 F3 A:ZST600 2.1 12.1 1.0 C15 A:ZST600 2.4 12.1 1.0 C14 A:ZST600 3.0 5.2 1.0 CB A:CYS303 3.2 16.7 1.0 CG2 A:THR113 3.4 12.3 1.0 C16 A:ZST600 3.4 8.2 1.0 CD1 A:TYR309 3.4 14.0 1.0 O A:CYS303 3.7 19.6 1.0 OG1 A:THR113 3.7 7.3 1.0 CE1 A:TYR309 4.0 24.5 1.0 CB A:THR113 4.1 7.8 1.0 SG A:CYS303 4.1 21.3 1.0 CD A:PRO310 4.1 13.3 1.0 C A:CYS303 4.2 11.3 1.0 CA A:CYS303 4.3 13.0 1.0 CA A:TYR309 4.3 11.1 1.0 C13 A:ZST600 4.3 10.9 1.0 CG A:TYR309 4.4 10.6 1.0 CB A:TYR309 4.6 12.2 1.0 C12 A:ZST600 4.6 8.2 1.0 CB A:HIS306 4.8 11.2 1.0 C11 A:ZST600 4.9 4.9 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After 3 Days Soaking (3DAYS_SOAKED_2)


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 After 3 Days Soaking (3DAYS_SOAKED_2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:12.1 occ:1.00 F3 A:ZST600 0.0 12.1 1.0 C19 A:ZST600 1.3 17.7 1.0 F1 A:ZST600 2.1 12.8 1.0 F2 A:ZST600 2.1 12.1 1.0 C15 A:ZST600 2.3 12.1 1.0 C16 A:ZST600 2.7 8.2 1.0 CD A:PRO310 3.0 13.3 1.0 CD1 A:TYR309 3.1 14.0 1.0 CE1 A:TYR309 3.1 24.5 1.0 C14 A:ZST600 3.6 5.2 1.0 CG A:PRO310 3.8 11.5 1.0 CE3 A:TRP111 3.9 6.9 1.0 CZ3 A:TRP111 4.0 11.8 1.0 CG A:TYR309 4.1 10.6 1.0 C12 A:ZST600 4.1 8.2 1.0 CZ A:TYR309 4.2 16.0 1.0 N A:PRO310 4.3 11.5 1.0 CB A:CYS303 4.4 16.7 1.0 CA A:TYR309 4.5 11.1 1.0 CE2 A:PHE311 4.5 11.7 1.0 C13 A:ZST600 4.7 10.9 1.0 CD2 A:PHE311 4.7 11.6 1.0 CB A:TYR309 4.8 12.2 1.0 CG2 A:THR113 4.8 12.3 1.0 C11 A:ZST600 4.9 4.9 1.0 CD2 A:TYR309 4.9 15.7 1.0 C A:TYR309 4.9 10.5 1.0 O A:CYS303 4.9 19.6 1.0 OH A:TYR309 4.9 25.3 1.0 CE2 A:TYR309 4.9 19.1 1.0 CD2 A:TRP111 4.9 9.3 1.0 CH2 A:TRP111 5.0 10.8 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