Fluorine in PDB 5i9m: Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408

All present enzymatic activity of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408:
1.3.1.9;

The structure of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408, PDB code: 5i9m 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)	47.21 / 2.25
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	69.029, 111.217, 260.695, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 28.1

The binding sites of Fluorine atom in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408 (pdb code 5i9m). 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 B. Pseudomallei Fabi in Complex with Nad and PT408, PDB code: 5i9m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408


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 PT408 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:23.1 occ:1.00 FAQ A:69K302 0.0 23.1 1.0 CAM A:69K302 1.3 37.8 1.0 CAL A:69K302 2.4 12.7 1.0 CAI A:69K302 2.4 28.9 1.0 CAP A:69K302 2.8 38.4 1.0 CB A:ALA197 3.1 43.5 1.0 CE1 A:PHE203 3.1 66.4 1.0 CAR A:69K302 3.2 30.5 1.0 CA A:ALA197 3.3 42.6 1.0 O7N A:NAD301 3.3 27.2 1.0 CD1 A:PHE203 3.4 67.0 1.0 C7N A:NAD301 3.5 18.4 1.0 N7N A:NAD301 3.5 24.0 1.0 CAC A:69K302 3.6 15.0 1.0 CAH A:69K302 3.6 10.0 1.0 CG1 A:ILE200 3.8 38.5 1.0 N A:ALA197 4.1 36.5 1.0 CAB A:69K302 4.1 22.7 1.0 CZ A:PHE203 4.2 66.2 1.0 C3N A:NAD301 4.4 22.7 1.0 C A:ALA197 4.5 46.4 1.0 O A:ILE192 4.5 39.3 1.0 CD1 A:ILE200 4.5 30.0 1.0 O A:ALA197 4.6 43.7 1.0 CG A:PHE203 4.6 67.3 1.0 CB A:ILE200 4.7 30.8 1.0 OAD A:69K302 4.8 15.0 1.0 C A:ALA196 4.8 41.3 1.0 O A:ALA196 4.9 35.9 1.0 C2N A:NAD301 5.0 10.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408


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 B. Pseudomallei Fabi in Complex with Nad and PT408 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:39.0 occ:1.00 FAQ B:69K302 0.0 39.0 1.0 CAM B:69K302 1.4 68.8 1.0 CAL B:69K302 2.4 69.1 1.0 CAI B:69K302 2.4 54.2 1.0 CAP B:69K302 2.8 57.2 1.0 CB B:ALA197 3.1 85.8 1.0 CAR B:69K302 3.3 68.3 1.0 CE1 B:PHE203 3.3 79.9 1.0 CA B:ALA197 3.3 88.4 1.0 O7N B:NAD301 3.5 22.1 1.0 CD1 B:PHE203 3.5 82.7 1.0 CAH B:69K302 3.7 61.1 1.0 CAC B:69K302 3.7 55.7 1.0 C7N B:NAD301 3.7 25.2 1.0 CG1 B:ILE200 3.8 87.9 1.0 N7N B:NAD301 3.9 22.7 1.0 N B:ALA197 4.1 89.5 1.0 CAB B:69K302 4.2 54.6 1.0 CZ B:PHE203 4.4 79.2 1.0 CD1 B:ILE200 4.5 87.6 1.0 C B:ALA197 4.5 90.9 1.0 O B:ILE192 4.5 79.0 1.0 C3N B:NAD301 4.5 38.5 1.0 O B:ALA197 4.6 90.6 1.0 C B:ALA196 4.7 91.3 1.0 CB B:ILE200 4.8 88.6 1.0 CG B:PHE203 4.8 83.3 1.0 OAD B:69K302 4.8 71.2 1.0 O B:ALA196 4.9 92.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and PT408


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 B. Pseudomallei Fabi in Complex with Nad and PT408 within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:31.7 occ:1.00 FAQ C:69K302 0.0 31.7 1.0 CAM C:69K302 1.3 56.4 1.0 CAL C:69K302 2.4 34.8 1.0 CAI C:69K302 2.4 48.9 1.0 CAP C:69K302 2.8 20.6 1.0 O7N C:NAD301 3.0 23.1 1.0 CE1 C:PHE203 3.0 46.9 1.0 CB C:ALA197 3.1 40.5 1.0 CD1 C:PHE203 3.4 47.4 1.0 C7N C:NAD301 3.4 40.5 1.0 CA C:ALA197 3.5 39.6 1.0 CAR C:69K302 3.5 35.9 1.0 CAH C:69K302 3.7 46.8 1.0 CAC C:69K302 3.7 33.0 1.0 N7N C:NAD301 3.8 27.1 1.0 CG1 C:ILE200 4.0 50.2 1.0 CZ C:PHE203 4.1 46.7 1.0 CAB C:69K302 4.2 40.1 1.0 C3N C:NAD301 4.2 48.8 1.0 N C:ALA197 4.3 39.1 1.0 O C:ILE192 4.3 40.9 1.0 CG C:PHE203 4.7 49.1 1.0 C C:ALA197 4.7 51.9 1.0 CD1 C:ILE200 4.7 40.3 1.0 O C:ALA197 4.8 42.4 1.0 OAD C:69K302 4.8 15.5 1.0 N C:ILE192 4.9 35.4 1.0 C4N C:NAD301 4.9 48.0 1.0 C2N C:NAD301 4.9 31.7 1.0 CB C:ILE200 5.0 42.4 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