Fluorine in PDB 5tpg: Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors

All present enzymatic activity of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors:
1.14.16.4;

The structure of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors, PDB code: 5tpg was solved by A.J.Stein, D.R.Goldberg, S.De Lombaert, M.C.Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.67 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.198, 58.161, 51.567, 90.00, 93.72, 90.00
R / Rfree (%)	18.7 / 21.5

The structure of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors (pdb code 5tpg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors, PDB code: 5tpg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:40.0 occ:1.00 F A:7H5505 0.0 40.0 1.0 C12 A:7H5505 1.3 39.7 1.0 F2 A:7H5505 2.1 38.4 1.0 F1 A:7H5505 2.2 39.0 1.0 C11 A:7H5505 2.3 37.4 1.0 O2 A:7H5505 2.8 33.7 1.0 O A:CYS364 3.4 38.0 1.0 C9 A:7H5505 3.6 30.1 1.0 C13 A:7H5505 3.7 37.9 1.0 CE1 A:PHE313 3.7 21.1 1.0 C A:CYS364 3.8 35.2 1.0 CB A:ILE366 3.9 56.8 1.0 C A:LEU365 3.9 41.9 1.0 CB A:CYS364 3.9 30.4 1.0 O A:LEU365 3.9 42.2 1.0 N2 A:7H5505 4.1 27.7 1.0 CZ A:PHE313 4.1 20.6 1.0 N A:ILE366 4.2 45.3 1.0 N A:LEU365 4.3 38.9 1.0 C8 A:7H5505 4.3 26.6 1.0 C18 A:7H5505 4.4 38.7 1.0 C20 A:7H5505 4.4 36.3 1.0 CA A:LEU365 4.4 40.4 1.0 CA A:ILE366 4.4 52.7 1.0 CA A:CYS364 4.5 32.3 1.0 CD1 A:PHE313 4.6 19.8 1.0 CG1 A:ILE366 4.7 58.7 1.0 CG2 A:ILE366 4.7 54.8 1.0 CD1 A:ILE366 4.8 60.1 1.0 C14 A:7H5505 4.8 37.2 1.0 C19 A:7H5505 4.9 35.7 1.0

Fluorine binding site 2 out of 3 in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:38.4 occ:1.00 F2 A:7H5505 0.0 38.4 1.0 C12 A:7H5505 1.3 39.7 1.0 F A:7H5505 2.1 40.0 1.0 F1 A:7H5505 2.2 39.0 1.0 C11 A:7H5505 2.4 37.4 1.0 O2 A:7H5505 2.7 33.7 1.0 C18 A:7H5505 3.0 38.7 1.0 C13 A:7H5505 3.0 37.9 1.0 CB A:ILE366 3.5 56.8 1.0 CD1 A:ILE366 3.7 60.1 1.0 CG2 A:ILE366 3.8 54.8 1.0 C9 A:7H5505 4.0 30.1 1.0 CG1 A:ILE366 4.2 58.7 1.0 C17 A:7H5505 4.2 39.7 1.0 C14 A:7H5505 4.3 37.2 1.0 O A:CYS364 4.5 38.0 1.0 CA A:ILE366 4.7 52.7 1.0 C8 A:7H5505 4.7 26.6 1.0 N A:ILE366 4.8 45.3 1.0 N2 A:7H5505 4.8 27.7 1.0

Fluorine binding site 3 out of 3 in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:39.0 occ:1.00 F1 A:7H5505 0.0 39.0 1.0 C12 A:7H5505 1.3 39.7 1.0 F2 A:7H5505 2.2 38.4 1.0 F A:7H5505 2.2 40.0 1.0 C11 A:7H5505 2.3 37.4 1.0 C13 A:7H5505 2.9 37.9 1.0 C20 A:7H5505 3.4 36.3 1.0 O2 A:7H5505 3.5 33.7 1.0 C18 A:7H5505 3.6 38.7 1.0 C14 A:7H5505 3.6 37.2 1.0 O A:CYS364 3.7 38.0 1.0 C19 A:7H5505 3.9 35.7 1.0 CB A:CYS364 4.1 30.4 1.0 C A:CYS364 4.5 35.2 1.0 C21 A:7H5505 4.6 35.3 1.0 C9 A:7H5505 4.6 30.1 1.0 C17 A:7H5505 4.6 39.7 1.0 C15 A:7H5505 4.7 40.9 1.0 N2 A:7H5505 4.8 27.7 1.0 CA A:CYS364 5.0 32.3 1.0

D.R.Goldberg, S.De Lombaert, R.Aiello, P.Bourassa, N.Barucci, Q.Zhang, V.Paralkar, A.J.Stein, M.Holt, J.Valentine, W.Zavadoski. Optimization of Spirocyclic Proline Tryptophan Hydroxylase-1 Inhibitors. Bioorg. Med. Chem. Lett. V. 27 413 2017.
ISSN: ESSN 1464-3405
PubMed: 28041831
DOI: 10.1016/J.BMCL.2016.12.053