Fluorine in PDB 5i9n: Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412

All present enzymatic activity of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412:
1.3.1.9;

The structure of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412, PDB code: 5i9n was solved by M.W.Hirschbeck, S.Eltschkner, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.61 / 2.51
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	72.630, 74.670, 96.750, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 21.5

The binding sites of Fluorine atom in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412 (pdb code 5i9n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412, PDB code: 5i9n:

Fluorine binding site 1 out of 1 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT412


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 B. Pseudomallei Fabi in Complex with Nad and PT412 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:31.3 occ:1.00 FAS A:69J302 0.0 31.3 1.0 CAO A:69J302 1.3 31.0 1.0 CAJ A:69J302 2.4 31.5 1.0 CAN A:69J302 2.4 27.0 1.0 CAR A:69J302 2.8 19.4 1.0 O7N A:NAD301 3.0 28.0 1.0 CAT A:69J302 3.2 17.9 1.0 CB A:ALA197 3.4 28.6 1.0 CD1 A:PHE203 3.4 29.5 1.0 C7N A:NAD301 3.5 23.8 1.0 CA A:ALA197 3.5 31.5 1.0 CE1 A:PHE203 3.5 29.2 1.0 CAI A:69J302 3.6 31.5 1.0 CAC A:69J302 3.6 29.7 1.0 N7N A:NAD301 3.9 22.3 1.0 CAB A:69J302 4.1 29.4 1.0 CG1 A:ILE200 4.3 27.4 1.0 N A:ALA197 4.3 34.1 1.0 C3N A:NAD301 4.3 22.6 1.0 CG A:PHE203 4.5 37.6 1.0 O A:ILE192 4.6 36.9 1.0 C A:ALA197 4.6 30.6 1.0 O A:ALA197 4.6 31.0 1.0 CZ A:PHE203 4.7 41.7 1.0 CB A:ILE200 4.8 34.5 1.0 OAD A:69J302 4.8 25.6 1.0 C4N A:NAD301 5.0 18.5 1.0

C.Neckles, S.Eltschkner, J.E.Cummings, M.Hirschbeck, F.Daryaee, G.R.Bommineni, Z.Zhang, L.Spagnuolo, W.Yu, S.Davoodi, R.A.Slayden, C.Kisker, P.J.Tonge. Rationalizing the Binding Kinetics For the Inhibition of the Burkholderia Pseudomallei FABI1 Enoyl-Acp Reductase. Biochemistry V. 56 1865 2017.
ISSN: ISSN 1520-4995
PubMed: 28225601
DOI: 10.1021/ACS.BIOCHEM.6B01048