Fluorine in PDB 5upf: Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53

All present enzymatic activity of Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53:
2.4.2.12;

The structure of Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53, PDB code: 5upf was solved by K.L.Longenecker, D.Raich, A.V.Korepanova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.74 / 1.69
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.104, 106.578, 83.337, 90.00, 96.86, 90.00
R / Rfree (%)	21.5 / 24.1

The binding sites of Fluorine atom in the Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53 (pdb code 5upf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53, PDB code: 5upf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53


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 Nampt with Isoindoline Urea Inhibitor Compound 53 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:23.6 occ:1.00 F A:8HV901 0.0 23.6 1.0 C18 A:8HV901 1.4 19.6 1.0 C19 A:8HV901 2.3 14.6 1.0 C17 A:8HV901 2.4 16.5 1.0 O A:HOH1131 3.1 32.6 1.0 CZ A:ARG196 3.1 20.1 1.0 O B:HOH920 3.2 32.4 1.0 NH2 A:ARG196 3.2 14.8 1.0 NH1 A:ARG196 3.3 22.2 1.0 OH B:TYR18 3.5 15.1 1.0 O A:HOH1244 3.6 23.6 1.0 C20 A:8HV901 3.6 11.6 1.0 C16 A:8HV901 3.6 16.9 1.0 NE A:ARG196 3.7 16.9 1.0 O B:HOH732 4.0 19.7 1.0 C15 A:8HV901 4.1 13.0 1.0 CZ B:TYR18 4.2 15.7 1.0 O A:PHE193 4.4 15.7 1.0 O B:HOH614 4.4 15.5 1.0 CD2 A:PHE193 4.5 14.8 1.0 CD A:ARG196 4.5 18.8 1.0 CB A:PHE193 4.5 11.7 1.0 CE1 B:TYR18 4.7 12.6 1.0 CG A:PHE193 4.7 13.6 1.0 C21 A:8HV901 4.9 14.7 1.0 O A:HOH1110 5.0 40.3 1.0 CE2 B:TYR18 5.0 15.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Nampt with Isoindoline Urea Inhibitor Compound 53


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 Nampt with Isoindoline Urea Inhibitor Compound 53 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:20.4 occ:1.00 F B:8HV501 0.0 20.4 1.0 C18 B:8HV501 1.4 15.2 1.0 C19 B:8HV501 2.3 15.0 1.0 C17 B:8HV501 2.4 16.4 1.0 O A:HOH1340 2.9 27.2 1.0 O B:HOH766 3.0 29.3 1.0 NH2 B:ARG196 3.2 18.1 1.0 CZ B:ARG196 3.2 27.1 1.0 NH1 B:ARG196 3.5 20.5 1.0 OH A:TYR18 3.5 12.1 1.0 O B:HOH830 3.6 24.6 1.0 C20 B:8HV501 3.6 13.7 1.0 C16 B:8HV501 3.6 19.2 1.0 NE B:ARG196 3.8 21.0 1.0 O A:HOH1106 4.0 18.2 1.0 C15 B:8HV501 4.1 15.8 1.0 CZ A:TYR18 4.2 17.5 1.0 O B:PHE193 4.4 15.2 1.0 CD2 B:PHE193 4.5 14.8 1.0 O A:HOH1061 4.5 13.8 1.0 CB B:PHE193 4.6 11.3 1.0 CD B:ARG196 4.6 23.1 1.0 CG B:PHE193 4.7 11.9 1.0 CE1 A:TYR18 4.7 19.6 1.0 O B:HOH762 4.8 45.0 1.0 C21 B:8HV501 4.9 16.1 1.0

M.L.Curtin, H.R.Heyman, R.F.Clark, B.K.Sorensen, G.A.Doherty, T.M.Hansen, R.R.Frey, K.A.Sarris, A.L.Aguirre, A.Shrestha, N.Tu, K.Woller, M.A.Pliushchev, R.F.Sweis, M.Cheng, J.L.Wilsbacher, P.J.Kovar, J.Guo, D.Cheng, K.L.Longenecker, D.Raich, A.V.Korepanova, N.B.Soni, M.A.Algire, P.L.Richardson, V.L.Marin, I.Badagnani, A.Vasudevan, F.G.Buchanan, D.Maag, G.G.Chiang, C.Tse, M.R.Michaelides. Sar and Characterization of Non-Substrate Isoindoline Urea Inhibitors of Nicotinamide Phosphoribosyltransferase (Nampt). Bioorg. Med. Chem. Lett. V. 27 3317 2017.
ISSN: ESSN 1464-3405
PubMed: 28610984
DOI: 10.1016/J.BMCL.2017.06.018