Fluorine in PDB 2hvo: Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST)

All present enzymatic activity of Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST):
1.1.1.21;

The structure of Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST), PDB code: 2hvo 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)	10.00 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.450, 67.220, 47.330, 90.00, 92.82, 90.00
R / Rfree (%)	15.3 / 21.7

The binding sites of Fluorine atom in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST) (pdb code 2hvo). 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-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST), PDB code: 2hvo:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST)


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-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:13.7 occ:1.00 F1 A:ZST600 0.0 13.7 1.0 C19 A:ZST600 1.3 12.0 1.0 F3 A:ZST600 2.0 16.4 1.0 F2 A:ZST600 2.1 14.3 1.0 C15 A:ZST600 2.3 7.4 1.0 C14 A:ZST600 2.8 9.3 1.0 CE3 A:TRP111 3.3 7.1 1.0 OG1 A:THR113 3.3 11.3 1.0 CG2 A:THR113 3.3 12.4 1.0 C16 A:ZST600 3.4 13.1 1.0 CD A:PRO310 3.5 13.1 1.0 CB A:THR113 3.9 10.4 1.0 CD2 A:TRP111 3.9 5.6 1.0 CB A:TRP111 4.0 9.2 1.0 CZ3 A:TRP111 4.0 7.4 1.0 CG A:PRO310 4.0 13.6 1.0 C13 A:ZST600 4.1 10.0 1.0 CG A:TRP111 4.3 10.8 1.0 CD A:PRO112 4.3 7.1 1.0 N A:THR113 4.5 9.9 1.0 CG A:PRO112 4.5 5.8 1.0 C12 A:ZST600 4.5 12.9 1.0 CD1 A:TYR309 4.6 9.6 1.0 C11 A:ZST600 4.8 10.1 1.0 N A:PRO310 4.8 11.6 1.0 N A:PRO112 4.8 9.1 1.0 CA A:TYR309 4.8 9.8 1.0 CA A:THR113 4.9 6.0 1.0 CA A:TRP111 4.9 6.0 1.0 O A:ASP308 5.0 11.8 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST)


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-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:14.3 occ:1.00 F2 A:ZST600 0.0 14.3 1.0 C19 A:ZST600 1.3 12.0 1.0 F3 A:ZST600 2.1 16.4 1.0 F1 A:ZST600 2.1 13.7 1.0 C15 A:ZST600 2.4 7.4 1.0 C14 A:ZST600 3.0 9.3 1.0 CB A:CYS303 3.1 15.5 1.0 CG2 A:THR113 3.2 12.4 1.0 C16 A:ZST600 3.4 13.1 1.0 OG1 A:THR113 3.5 11.3 1.0 CD1 A:TYR309 3.7 9.6 1.0 CB A:THR113 3.9 10.4 1.0 O A:CYS303 3.9 13.6 1.0 SG A:CYS303 4.0 18.4 1.0 CE1 A:TYR309 4.3 12.7 1.0 C13 A:ZST600 4.3 10.0 1.0 CA A:CYS303 4.3 14.7 1.0 C A:CYS303 4.4 13.0 1.0 CD A:PRO310 4.4 13.1 1.0 CA A:TYR309 4.5 9.8 1.0 C12 A:ZST600 4.6 12.9 1.0 CG A:TYR309 4.7 13.9 1.0 CB A:HIS306 4.7 11.5 1.0 CB A:TYR309 4.7 14.3 1.0 CE1 A:PHE115 4.7 9.5 1.0 CZ A:PHE115 4.8 11.6 1.0 C11 A:ZST600 4.9 10.1 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST)


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-Zopolrestat Complex Obtained By Cocrystallisation (10DAYS_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:16.4 occ:1.00 F3 A:ZST600 0.0 16.4 1.0 C19 A:ZST600 1.3 12.0 1.0 F1 A:ZST600 2.0 13.7 1.0 F2 A:ZST600 2.1 14.3 1.0 C15 A:ZST600 2.3 7.4 1.0 C16 A:ZST600 2.7 13.1 1.0 CD1 A:TYR309 3.1 9.6 1.0 CE1 A:TYR309 3.2 12.7 1.0 CD A:PRO310 3.2 13.1 1.0 C14 A:ZST600 3.5 9.3 1.0 CE3 A:TRP111 3.9 7.1 1.0 CG A:PRO310 4.0 13.6 1.0 CZ3 A:TRP111 4.0 7.4 1.0 C12 A:ZST600 4.1 12.9 1.0 CG A:TYR309 4.1 13.9 1.0 CZ A:TYR309 4.3 17.2 1.0 CB A:CYS303 4.3 15.5 1.0 N A:PRO310 4.5 11.6 1.0 CA A:TYR309 4.5 9.8 1.0 CG2 A:THR113 4.6 12.4 1.0 C13 A:ZST600 4.7 10.0 1.0 CE2 A:PHE311 4.7 13.7 1.0 CB A:TYR309 4.8 14.3 1.0 C11 A:ZST600 4.8 10.1 1.0 CD2 A:PHE311 4.9 13.5 1.0 CD2 A:TRP111 4.9 5.6 1.0 OG1 A:THR113 5.0 11.3 1.0 OH A:TYR309 5.0 20.4 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