Fluorine in PDB 2hv5: Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3)

All present enzymatic activity of Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3):
1.1.1.21;

The structure of Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3), PDB code: 2hv5 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)	25.00 / 1.59
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.585, 66.970, 47.328, 90.00, 92.24, 90.00
R / Rfree (%)	17 / 22.8

The binding sites of Fluorine atom in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3) (pdb code 2hv5). 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 Three Days Soaking (3DAYS_SOAKED_3), PDB code: 2hv5:
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 Three Days Soaking (3DAYS_SOAKED_3)


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 Three Days Soaking (3DAYS_SOAKED_3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:27.9 occ:1.00 F1 A:ZST600 0.0 27.9 1.0 C19 A:ZST600 1.3 35.5 1.0 F3 A:ZST600 2.1 27.7 1.0 F2 A:ZST600 2.1 30.6 1.0 C15 A:ZST600 2.3 20.8 1.0 C14 A:ZST600 2.8 20.1 1.0 OG1 A:THR113 3.2 14.9 1.0 CG2 A:THR113 3.3 15.0 1.0 CD A:PRO310 3.3 18.9 1.0 CE3 A:TRP111 3.4 14.2 1.0 C16 A:ZST600 3.4 19.0 1.0 CB A:THR113 3.9 11.9 1.0 CG A:PRO310 4.0 17.6 1.0 CZ3 A:TRP111 4.1 16.2 1.0 CD2 A:TRP111 4.1 13.4 1.0 C13 A:ZST600 4.1 16.9 1.0 CB A:TRP111 4.2 11.9 1.0 CD A:PRO112 4.5 11.2 1.0 CG A:TRP111 4.5 8.8 1.0 CD1 A:TYR309 4.5 23.6 1.0 C12 A:ZST600 4.5 25.3 1.0 N A:THR113 4.6 14.7 1.0 CA A:TYR309 4.6 18.8 1.0 N A:PRO310 4.6 20.1 1.0 CG A:PRO112 4.7 11.6 1.0 C11 A:ZST600 4.8 16.9 1.0 CA A:THR113 4.9 13.2 1.0 O A:ASP308 4.9 19.0 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3)


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 Three Days Soaking (3DAYS_SOAKED_3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:30.6 occ:1.00 F2 A:ZST600 0.0 30.6 1.0 C19 A:ZST600 1.3 35.5 1.0 F3 A:ZST600 2.1 27.7 1.0 F1 A:ZST600 2.1 27.9 1.0 C15 A:ZST600 2.4 20.8 1.0 CB A:CYS303 3.0 36.9 1.0 C14 A:ZST600 3.1 20.1 1.0 CG2 A:THR113 3.3 15.0 1.0 C16 A:ZST600 3.4 19.0 1.0 OG1 A:THR113 3.5 14.9 1.0 SG A:CYS303 3.7 34.6 1.0 CD1 A:TYR309 3.8 23.6 1.0 O A:CYS303 3.9 32.6 1.0 CB A:THR113 3.9 11.9 1.0 CA A:CYS303 4.2 30.8 1.0 C13 A:ZST600 4.3 16.9 1.0 C A:CYS303 4.4 31.1 1.0 CE1 A:TYR309 4.5 23.1 1.0 CD A:PRO310 4.5 18.9 1.0 C12 A:ZST600 4.6 25.3 1.0 CA A:TYR309 4.6 18.8 1.0 CE1 A:PHE115 4.7 17.8 1.0 CB A:HIS306 4.7 30.9 1.0 CZ A:PHE115 4.8 16.2 1.0 CG A:TYR309 4.8 19.1 1.0 CB A:TYR309 4.9 20.4 1.0 C11 A:ZST600 4.9 16.9 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase Complexed with Inhibitor Zopolrestat After Three Days Soaking (3DAYS_SOAKED_3)


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 Three Days Soaking (3DAYS_SOAKED_3) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:27.7 occ:1.00 F3 A:ZST600 0.0 27.7 1.0 C19 A:ZST600 1.3 35.5 1.0 F1 A:ZST600 2.1 27.9 1.0 F2 A:ZST600 2.1 30.6 1.0 C15 A:ZST600 2.4 20.8 1.0 C16 A:ZST600 2.7 19.0 1.0 CD1 A:TYR309 3.0 23.6 1.0 CE1 A:TYR309 3.1 23.1 1.0 CD A:PRO310 3.3 18.9 1.0 C14 A:ZST600 3.6 20.1 1.0 C12 A:ZST600 4.1 25.3 1.0 CG A:TYR309 4.1 19.1 1.0 CB A:CYS303 4.1 36.9 1.0 CG A:PRO310 4.2 17.6 1.0 CE3 A:TRP111 4.2 14.2 1.0 CZ3 A:TRP111 4.2 16.2 1.0 CZ A:TYR309 4.3 21.5 1.0 CA A:TYR309 4.5 18.8 1.0 N A:PRO310 4.5 20.1 1.0 CG2 A:THR113 4.6 15.0 1.0 CB A:TYR309 4.7 20.4 1.0 CE2 A:PHE311 4.7 19.6 1.0 C13 A:ZST600 4.7 16.9 1.0 O A:CYS303 4.8 32.6 1.0 CD2 A:PHE311 4.9 17.4 1.0 C11 A:ZST600 4.9 16.9 1.0 OG1 A:THR113 5.0 14.9 1.0 O A:LEU300 5.0 35.0 1.0 C A:TYR309 5.0 26.5 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