Fluorine in PDB 1zua: Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat

The structure of Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat, PDB code: 1zua was solved by O.Gallego, F.X.Ruiz, A.Ardevol, M.Dominguez, R.Alvarez, A.R.Delera, C.Rovira, J.Farres, I.Fita, X.Pares, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.25
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	89.113, 89.113, 78.433, 90.00, 90.00, 120.00
R / Rfree (%)	13 / 15.6

The binding sites of Fluorine atom in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat (pdb code 1zua). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat, PDB code: 1zua:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F1320 b:19.0 occ:1.00 F1 X:TOL1320 0.0 19.0 1.0 C1 X:TOL1320 1.3 14.2 1.0 F3 X:TOL1320 2.1 18.8 1.0 F2 X:TOL1320 2.1 18.7 1.0 C2 X:TOL1320 2.3 11.7 1.0 C11 X:TOL1320 3.0 13.4 1.0 C12 X:TOL1320 3.0 11.3 1.0 O X:HOH1437 3.4 24.2 1.0 C3 X:TOL1320 3.4 11.7 1.0 CG X:GLN303 3.5 28.2 1.0 CD1 X:PHE123 3.6 14.2 1.0 O1 X:TOL1320 3.8 12.2 1.0 CE1 X:PHE123 3.8 14.3 1.0 NZ X:LYS125 3.9 28.1 1.0 O X:HOH1715 3.9 25.9 1.0 CD X:GLN303 4.2 33.0 1.0 C10 X:TOL1320 4.2 12.6 1.0 C7 X:TOL1320 4.3 11.0 1.0 CB X:GLN303 4.6 25.2 1.0 C5 X:TOL1320 4.6 10.8 1.0 NE2 X:GLN303 4.6 38.4 1.0 CZ X:PHE116 4.7 18.4 1.0 O X:HOH1428 4.8 24.8 1.0 CG X:PHE123 4.8 13.0 1.0 OE1 X:GLN303 4.9 24.3 1.0 C6 X:TOL1320 5.0 10.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F1320 b:18.7 occ:1.00 F2 X:TOL1320 0.0 18.7 1.0 C1 X:TOL1320 1.3 14.2 1.0 F3 X:TOL1320 2.0 18.8 1.0 F1 X:TOL1320 2.1 19.0 1.0 C2 X:TOL1320 2.4 11.7 1.0 O1 X:TOL1320 2.5 12.2 1.0 C3 X:TOL1320 2.8 11.7 1.0 CG X:GLN303 3.2 28.2 1.0 C12 X:TOL1320 3.7 11.3 1.0 CB X:SER304 3.7 19.2 1.0 C4 X:TOL1320 3.8 13.9 1.0 CB X:VAL301 3.9 14.7 1.0 OG X:SER304 3.9 16.0 1.0 N X:SER304 3.9 19.8 1.0 CZ X:PHE116 4.1 18.4 1.0 O X:VAL301 4.1 15.9 1.0 CB X:GLN303 4.2 25.2 1.0 CD X:GLN303 4.2 33.0 1.0 C5 X:TOL1320 4.2 10.8 1.0 C11 X:TOL1320 4.2 13.4 1.0 C X:GLN303 4.4 21.9 1.0 CA X:SER304 4.4 20.0 1.0 CG1 X:VAL301 4.4 16.7 1.0 OE1 X:GLN303 4.5 24.3 1.0 CA X:VAL301 4.6 15.1 1.0 C X:VAL301 4.6 15.8 1.0 CA X:GLN303 4.6 22.7 1.0 N X:GLN303 4.8 20.6 1.0 CG2 X:VAL301 4.8 16.2 1.0 C7 X:TOL1320 4.9 11.0 1.0 CE1 X:PHE116 4.9 19.2 1.0 CE2 X:PHE116 4.9 16.0 1.0 CB X:ALA131 5.0 25.0 1.0 O X:HOH1437 5.0 24.2 1.0 O X:GLN303 5.0 23.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of AKR1B10 Complexed with Nadp+ and Tolrestat within 5.0Å range: probe atom residue distance (Å) B Occ X:F1320 b:18.8 occ:1.00 F3 X:TOL1320 0.0 18.8 1.0 C1 X:TOL1320 1.3 14.2 1.0 F2 X:TOL1320 2.0 18.7 1.0 F1 X:TOL1320 2.1 19.0 1.0 C2 X:TOL1320 2.3 11.7 1.0 CG X:GLN303 2.7 28.2 1.0 CD X:GLN303 2.9 33.0 1.0 C11 X:TOL1320 3.0 13.4 1.0 C12 X:TOL1320 3.0 11.3 1.0 OE1 X:GLN303 3.1 24.3 1.0 C3 X:TOL1320 3.4 11.7 1.0 O X:HOH1437 3.6 24.2 1.0 CB X:VAL301 3.7 14.7 1.0 NE2 X:GLN303 3.7 38.4 1.0 CG1 X:VAL301 3.8 16.7 1.0 O1 X:TOL1320 3.8 12.2 1.0 CA X:VAL301 3.9 15.1 1.0 CB X:GLN303 4.1 25.2 1.0 O X:HOH1467 4.2 29.2 1.0 C10 X:TOL1320 4.3 12.6 1.0 C X:VAL301 4.3 15.8 1.0 C7 X:TOL1320 4.3 11.0 1.0 O X:VAL301 4.4 15.9 1.0 N X:GLN303 4.6 20.6 1.0 C5 X:TOL1320 4.6 10.8 1.0 CA X:GLN303 4.8 22.7 1.0 N X:SER304 4.9 19.8 1.0 C6 X:TOL1320 4.9 10.7 1.0 N X:LEU302 5.0 18.2 1.0

O.Gallego, F.X.Ruiz, A.Ardevol, M.Dominguez, R.Alvarez, A.R.De Lera, C.Rovira, J.Farres, I.Fita, X.Pares. Structural Basis For the High All-Trans-Retinaldehyde Reductase Activity of the Tumor Marker AKR1B10. Proc.Natl.Acad.Sci.Usa V. 104 20764 2007.
ISSN: ISSN 0027-8424
PubMed: 18087047
DOI: 10.1073/PNAS.0705659105