Fluorine in PDB 7u30: PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1

All present enzymatic activity of PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1:
2.1.1.320;

The structure of PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1, PDB code: 7u30 was solved by R.L.Palte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.35 / 2.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	104.418, 138.742, 178.704, 90, 90, 90
R / Rfree (%)	21 / 20.8

The binding sites of Fluorine atom in the PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1 (pdb code 7u30). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1, PDB code: 7u30:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F707 b:91.5 occ:1.00 F1 A:LB3707 0.0 91.5 1.0 C3 A:LB3707 1.4 82.5 1.0 C A:LB3707 2.3 79.1 1.0 C4 A:LB3707 2.4 78.0 1.0 F A:LB3707 2.7 82.3 1.0 OE2 A:GLU435 3.3 70.9 1.0 O A:HOH813 3.3 66.5 1.0 C1 A:LB3707 3.6 76.0 1.0 C5 A:LB3707 3.6 78.0 1.0 OH A:TYR334 3.8 101.0 1.0 CD A:GLU435 3.9 94.6 1.0 C2 A:LB3707 4.1 76.9 1.0 CD1 A:TYR324 4.2 72.3 1.0 OE1 A:GLU435 4.4 89.2 1.0 O A:PHE327 4.4 92.5 1.0 CE1 A:TYR324 4.7 70.0 1.0 CG A:GLU435 4.7 78.2 1.0 CB A:PHE327 4.8 89.8 1.0 CG A:PRO370 4.8 96.7 1.0 C6 A:LB3707 4.9 76.8 1.0 NZ A:LYS333 4.9 99.9 1.0 CG A:GLU328 5.0 103.1 1.0 C A:PHE327 5.0 93.3 1.0 O A:TYR324 5.0 81.2 1.0 CA A:GLY367 5.0 67.2 1.0

Fluorine binding site 2 out of 2 in the PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F707 b:82.3 occ:1.00 F A:LB3707 0.0 82.3 1.0 C A:LB3707 1.3 79.1 1.0 C3 A:LB3707 2.3 82.5 1.0 C1 A:LB3707 2.4 76.0 1.0 F1 A:LB3707 2.7 91.5 1.0 CB A:PHE327 3.2 89.8 1.0 C2 A:LB3707 3.6 76.9 1.0 C4 A:LB3707 3.6 78.0 1.0 CA A:TYR324 3.8 73.8 1.0 CG A:PHE327 3.9 91.7 1.0 CD2 A:PHE327 3.9 94.2 1.0 CD1 A:TYR324 3.9 72.3 1.0 O A:TYR324 4.1 81.2 1.0 C5 A:LB3707 4.1 78.0 1.0 O A:THR323 4.1 78.0 1.0 CA A:PHE327 4.3 88.1 1.0 C A:TYR324 4.4 81.7 1.0 N A:TYR324 4.5 74.7 1.0 O A:PHE327 4.5 92.5 1.0 C A:PHE327 4.5 93.3 1.0 CG A:TYR324 4.5 71.6 1.0 CD1 A:LEU319 4.5 73.3 1.0 CB A:TYR324 4.6 72.7 1.0 C A:THR323 4.6 78.0 1.0 CE1 A:TYR324 4.6 70.0 1.0 N A:PHE327 4.7 88.0 1.0 O A:HOH813 4.9 66.5 1.0

S.Kawamura, R.L.Palte, H.Y.Kim, J.Sauri, C.Sondey, M.S.Mansueto, M.D.Altman, M.R.Machacek. Design and Synthesis of Unprecedented 9- and 10-Membered Cyclonucleosides with PRMT5 Inhibitory Activity. Bioorg.Med.Chem. V. 66 16820 2022.
ISSN: ESSN 1464-3391
PubMed: 35594650
DOI: 10.1016/J.BMC.2022.116820