Fluorine in PDB 1ae4: Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only

All present enzymatic activity of Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only:
1.1.1.2;

The structure of Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only, PDB code: 1ae4 was solved by O.El-Kabbani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.40
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.800, 67.800, 245.280, 90.00, 90.00, 120.00
R / Rfree (%)	19 / n/a

The binding sites of Fluorine atom in the Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only (pdb code 1ae4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only, PDB code: 1ae4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:21.5 occ:1.00 F1 A:TOL600 0.0 21.5 1.0 C1 A:TOL600 1.4 20.5 1.0 F3 A:TOL600 2.2 22.8 1.0 F2 A:TOL600 2.2 23.5 1.0 C2 A:TOL600 2.4 24.8 1.0 C11 A:TOL600 2.6 27.4 1.0 C12 A:TOL600 2.8 19.4 1.0 C3 A:TOL600 3.6 27.9 1.0 C10 A:TOL600 3.9 19.5 1.0 O1 A:TOL600 4.0 35.2 1.0 C7 A:TOL600 4.2 15.0 1.0 C5 A:TOL600 4.7 20.0 1.0 C9 A:TOL600 5.0 15.9 1.0 C6 A:TOL600 5.0 16.4 1.0

Fluorine binding site 2 out of 3 in the Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:23.5 occ:1.00 F2 A:TOL600 0.0 23.5 1.0 C1 A:TOL600 1.4 20.5 1.0 F3 A:TOL600 2.2 22.8 1.0 F1 A:TOL600 2.2 21.5 1.0 C2 A:TOL600 2.4 24.8 1.0 C12 A:TOL600 3.1 19.4 1.0 C11 A:TOL600 3.1 27.4 1.0 C3 A:TOL600 3.4 27.9 1.0 O1 A:TOL600 3.7 35.2 1.0 CA A:PRO301 3.8 15.0 1.0 C7 A:TOL600 4.4 15.0 1.0 C10 A:TOL600 4.4 19.5 1.0 CA A:MET302 4.6 15.0 1.0 C5 A:TOL600 4.6 20.0 1.0 CA A:ARG312 4.9 15.0 1.0 C4 A:TOL600 4.9 14.9 1.0

Fluorine binding site 3 out of 3 in the Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aldehyde Reductase Complexed with Cofactor and Inhibitor, Alpha Carbon Atoms Only within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:22.8 occ:1.00 F3 A:TOL600 0.0 22.8 1.0 C1 A:TOL600 1.4 20.5 1.0 F2 A:TOL600 2.2 23.5 1.0 F1 A:TOL600 2.2 21.5 1.0 C2 A:TOL600 2.4 24.8 1.0 O1 A:TOL600 2.5 35.2 1.0 C3 A:TOL600 2.9 27.9 1.0 C12 A:TOL600 3.7 19.4 1.0 C4 A:TOL600 3.9 14.9 1.0 C11 A:TOL600 4.2 27.4 1.0 C5 A:TOL600 4.3 20.0 1.0 C7 A:TOL600 4.8 15.0 1.0

O.El-Kabbani, D.A.Carper, M.H.Mcgowan, Y.Devedjiev, K.J.Rees-Milton, T.G.Flynn. Studies on the Inhibitor-Binding Site of Porcine Aldehyde Reductase: Crystal Structure of the Holoenzyme-Inhibitor Ternary Complex. Proteins V. 29 186 1997.
ISSN: ISSN 0887-3585
PubMed: 9329083
DOI: 10.1002/(SICI)1097-0134(199710)29:2<186::AID-PROT6>3.0.CO;2-B