Fluorine in PDB 6oc1: Crystal Structure of Human Dhodh with Tak-632

All present enzymatic activity of Crystal Structure of Human Dhodh with Tak-632:
1.3.5.2;

The structure of Crystal Structure of Human Dhodh with Tak-632, PDB code: 6oc1 was solved by M.A.Durst, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.45 / 2.70
Space group	P 21 3
Cell size a, b, c (Å), α, β, γ (°)	113.668, 113.668, 113.668, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 29.4

The binding sites of Fluorine atom in the Crystal Structure of Human Dhodh with Tak-632 (pdb code 6oc1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Dhodh with Tak-632, PDB code: 6oc1:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Dhodh with Tak-632


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 Human Dhodh with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:60.3 occ:1.00 F35 A:1SU404 0.0 60.3 1.0 C18 A:1SU404 1.3 61.2 1.0 C8 A:1SU404 2.4 63.5 1.0 C15 A:1SU404 2.5 65.4 1.0 N30 A:1SU404 2.8 63.9 1.0 O A:LEU66 2.9 65.6 1.0 CB A:LEU67 3.0 75.6 1.0 C A:LEU66 3.4 64.7 1.0 O A:PHE61 3.4 57.6 1.0 CA A:LEU67 3.5 71.5 1.0 C A:PHE61 3.5 57.8 1.0 CB A:PHE61 3.5 59.6 1.0 C7 A:1SU404 3.6 63.1 1.0 N A:LEU67 3.7 64.6 1.0 C10 A:1SU404 3.7 66.6 1.0 N A:THR62 3.8 57.3 1.0 OG1 A:THR62 3.8 41.7 1.0 CD2 A:LEU67 3.9 76.9 1.0 CG A:LEU67 4.0 78.7 1.0 CA A:THR62 4.0 54.2 1.0 CA A:PHE61 4.1 58.3 1.0 C16 A:1SU404 4.1 61.0 1.0 C22 A:1SU404 4.2 67.9 1.0 CD2 A:PHE61 4.4 66.3 1.0 CG A:PHE61 4.5 63.0 1.0 CA A:LEU66 4.5 66.8 1.0 O A:ALA58 4.6 56.7 1.0 CB A:THR62 4.6 48.7 1.0 N A:LEU66 4.6 66.2 1.0 CB A:LEU66 4.8 70.6 1.0 C A:LEU67 5.0 69.5 1.0 C26 A:1SU404 5.0 71.9 1.0 O33 A:1SU404 5.0 55.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Dhodh with Tak-632


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 Human Dhodh with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:0.2 occ:1.00 F36 A:1SU404 0.0 0.2 1.0 C27 A:1SU404 1.3 0.2 1.0 F37 A:1SU404 2.2 0.2 1.0 F38 A:1SU404 2.2 97.0 1.0 C13 A:1SU404 2.3 91.8 1.0 C4 A:1SU404 2.9 85.0 1.0 C9 A:1SU404 3.4 80.1 1.0 C2 A:1SU404 4.2 85.3 1.0 C12 A:1SU404 4.6 81.5 1.0 C3 A:1SU404 4.9 90.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Dhodh with Tak-632


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 Human Dhodh with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:0.2 occ:1.00 F37 A:1SU404 0.0 0.2 1.0 C27 A:1SU404 1.3 0.2 1.0 F38 A:1SU404 2.2 97.0 1.0 F36 A:1SU404 2.2 0.2 1.0 C13 A:1SU404 2.3 91.8 1.0 C4 A:1SU404 3.0 85.0 1.0 C9 A:1SU404 3.3 80.1 1.0 C2 A:1SU404 4.2 85.3 1.0 C12 A:1SU404 4.5 81.5 1.0 C3 A:1SU404 4.9 90.8 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Dhodh with Tak-632


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Dhodh with Tak-632 within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:97.0 occ:1.00 F38 A:1SU404 0.0 97.0 1.0 C27 A:1SU404 1.3 0.2 1.0 F37 A:1SU404 2.2 0.2 1.0 F36 A:1SU404 2.2 0.2 1.0 C13 A:1SU404 2.3 91.8 1.0 C9 A:1SU404 2.6 80.1 1.0 CD1 A:LEU41 3.5 65.9 1.0 C4 A:1SU404 3.6 85.0 1.0 C12 A:1SU404 4.0 81.5 1.0 CG A:LEU41 4.1 64.3 1.0 CD2 A:LEU41 4.3 65.4 1.0 C2 A:1SU404 4.7 85.3 1.0 C3 A:1SU404 4.9 90.8 1.0 C26 A:1SU404 4.9 71.9 1.0 O33 A:1SU404 4.9 55.1 1.0

E.R.Abt, E.W.Rosser, M.A.Durst, V.Lok, S.Poddar, T.M.Le, A.Cho, W.Kim, L.Wei, J.Song, J.R.Capri, S.Xu, N.Wu, R.Slavik, M.E.Jung, R.Damoiseaux, J.Czernin, T.R.Donahue, A.Lavie, C.G.Radu. Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors Within Nucleotide Metabolism. Cell Chem Biol 2019.
ISSN: ESSN 2451-9456
PubMed: 31734178
DOI: 10.1016/J.CHEMBIOL.2019.10.012