Fluorine in PDB 2hvn: Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_COCRYST)

All present enzymatic activity of Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_COCRYST):
1.1.1.21;

The structure of Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_COCRYST), PDB code: 2hvn 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)	30.00 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.388, 66.933, 47.209, 90.00, 93.00, 90.00
R / Rfree (%)	16.3 / 21.7

The binding sites of Fluorine atom in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_COCRYST) (pdb code 2hvn). 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 After One Day (1DAY_COCRYST), PDB code: 2hvn:
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 After One Day (1DAY_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 After One Day (1DAY_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:23.0 occ:1.00 F1 A:ZST600 0.0 23.0 1.0 C19 A:ZST600 1.4 16.6 1.0 F3 A:ZST600 2.1 21.4 1.0 F2 A:ZST600 2.1 18.5 1.0 C15 A:ZST600 2.3 12.1 1.0 C14 A:ZST600 2.7 12.6 1.0 CE3 A:TRP111 3.2 14.9 1.0 OG1 A:THR113 3.3 14.5 1.0 CG2 A:THR113 3.3 13.8 1.0 CD A:PRO310 3.4 15.9 1.0 C16 A:ZST600 3.4 13.8 1.0 CG A:PRO310 3.9 14.8 1.0 CB A:THR113 3.9 11.9 1.0 CZ3 A:TRP111 3.9 18.2 1.0 CD2 A:TRP111 4.0 13.6 1.0 C13 A:ZST600 4.0 14.7 1.0 CB A:TRP111 4.0 11.6 1.0 CD A:PRO112 4.2 15.1 1.0 CG A:TRP111 4.3 11.4 1.0 C12 A:ZST600 4.5 15.6 1.0 CD1 A:TYR309 4.5 21.7 1.0 CG A:PRO112 4.5 15.3 1.0 N A:THR113 4.6 16.2 1.0 N A:PRO310 4.7 16.6 1.0 C11 A:ZST600 4.7 11.2 1.0 CA A:TYR309 4.8 15.8 1.0 N A:PRO112 4.8 13.2 1.0 CE1 A:TYR309 5.0 18.7 1.0 CA A:THR113 5.0 14.5 1.0

Fluorine binding site 2 out of 3 in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_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 After One Day (1DAY_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:18.5 occ:1.00 F2 A:ZST600 0.0 18.5 1.0 C19 A:ZST600 1.3 16.6 1.0 F1 A:ZST600 2.1 23.0 1.0 F3 A:ZST600 2.2 21.4 1.0 C15 A:ZST600 2.4 12.1 1.0 C14 A:ZST600 3.1 12.6 1.0 CB A:CYS303 3.2 23.6 1.0 CG2 A:THR113 3.3 13.8 1.0 C16 A:ZST600 3.4 13.8 1.0 CD1 A:TYR309 3.4 21.7 1.0 OG1 A:THR113 3.7 14.5 1.0 O A:CYS303 3.8 19.4 1.0 CE1 A:TYR309 4.0 18.7 1.0 CB A:THR113 4.0 11.9 1.0 SG A:CYS303 4.1 22.7 1.0 CD A:PRO310 4.1 15.9 1.0 C A:CYS303 4.3 13.1 1.0 CA A:CYS303 4.3 16.7 1.0 C13 A:ZST600 4.4 14.7 1.0 CA A:TYR309 4.4 15.8 1.0 CG A:TYR309 4.4 20.3 1.0 CB A:TYR309 4.6 18.9 1.0 C12 A:ZST600 4.6 15.6 1.0 CB A:HIS306 4.8 14.1 1.0 C11 A:ZST600 4.9 11.2 1.0 CE1 A:PHE115 5.0 18.2 1.0 CE3 A:TRP111 5.0 14.9 1.0

Fluorine binding site 3 out of 3 in the Human Aldose Reductase-Zopolrestat Complex Obtained By Cocrystallisation After One Day (1DAY_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 After One Day (1DAY_COCRYST) within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:21.4 occ:1.00 F3 A:ZST600 0.0 21.4 1.0 C19 A:ZST600 1.3 16.6 1.0 F1 A:ZST600 2.1 23.0 1.0 F2 A:ZST600 2.2 18.5 1.0 C15 A:ZST600 2.3 12.1 1.0 C16 A:ZST600 2.6 13.8 1.0 CD1 A:TYR309 3.0 21.7 1.0 CD A:PRO310 3.1 15.9 1.0 CE1 A:TYR309 3.1 18.7 1.0 C14 A:ZST600 3.6 12.6 1.0 CG A:PRO310 3.7 14.8 1.0 CE3 A:TRP111 3.9 14.9 1.0 CZ3 A:TRP111 3.9 18.2 1.0 C12 A:ZST600 4.0 15.6 1.0 CG A:TYR309 4.1 20.3 1.0 CZ A:TYR309 4.2 20.7 1.0 N A:PRO310 4.4 16.6 1.0 CB A:CYS303 4.5 23.6 1.0 CA A:TYR309 4.6 15.8 1.0 CE2 A:PHE311 4.6 16.8 1.0 C13 A:ZST600 4.7 14.7 1.0 CG2 A:THR113 4.7 13.8 1.0 CD2 A:PHE311 4.8 13.6 1.0 CB A:TYR309 4.8 18.9 1.0 C11 A:ZST600 4.8 11.2 1.0 OH A:TYR309 4.8 25.4 1.0 CD2 A:TRP111 4.9 13.6 1.0 CH2 A:TRP111 4.9 13.9 1.0 C A:TYR309 5.0 16.8 1.0 CD2 A:TYR309 5.0 21.5 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