Fluorine in PDB 7mxg: PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800

All present enzymatic activity of PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800:
2.1.1.320;

The structure of PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800, PDB code: 7mxg was solved by M.Mctigue, Y.L.Deng, W.Liu, A.Brooun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	109.39 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.407, 138.451, 178.452, 90, 90, 90
R / Rfree (%)	22.7 / 28.2

The structure of PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800 (pdb code 7mxg). 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(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800, PDB code: 7mxg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:44.8 occ:1.00 F1 A:ZR4701 0.0 44.8 1.0 C14 A:ZR4701 1.4 44.8 1.0 C15 A:ZR4701 2.4 46.1 1.0 C13 A:ZR4701 2.4 43.0 1.0 H11 A:ZR4701 2.6 51.7 0.0 CL1 A:ZR4701 2.9 50.0 1.0 C16 A:ZR4701 3.6 43.8 1.0 CD1 A:LEU319 3.6 45.0 1.0 C12 A:ZR4701 3.6 41.9 1.0 CB A:PHE327 3.7 54.2 1.0 CG A:PHE327 4.0 55.2 1.0 CD1 A:TYR324 4.1 46.1 1.0 CD1 A:PHE327 4.1 56.0 1.0 C17 A:ZR4701 4.1 42.3 1.0 O A:HOH942 4.2 60.4 1.0 CE1 A:TYR324 4.4 46.3 1.0 H12 A:ZR4701 4.5 52.5 0.0 CA A:TYR324 4.6 48.4 1.0 O A:HOH889 4.7 48.3 1.0 H8 A:ZR4701 4.7 47.4 0.0 O A:THR323 4.7 48.4 1.0 OE2 A:GLU435 4.8 64.5 1.0 CD2 A:PHE327 4.8 56.2 1.0 C11 A:ZR4701 4.9 41.3 1.0 CG A:TYR324 4.9 46.1 1.0 O2 A:ZR4701 4.9 41.4 1.0 CE1 A:PHE327 5.0 56.6 1.0

Fluorine binding site 2 out of 2 in the PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PRMT5(M420T Mutant):MEP50 Complexed with Inhibitor Pf-06855800 within 5.0Å range: probe atom residue distance (Å) B Occ C:F701 b:44.4 occ:1.00 F1 C:ZR4701 0.0 44.4 1.0 C14 C:ZR4701 1.3 44.6 1.0 C15 C:ZR4701 2.3 46.7 1.0 C13 C:ZR4701 2.3 43.8 1.0 H11 C:ZR4701 2.6 52.6 0.0 CL1 C:ZR4701 2.9 50.6 1.0 CD1 C:LEU319 3.4 42.7 1.0 C16 C:ZR4701 3.6 45.5 1.0 C12 C:ZR4701 3.6 43.9 1.0 CB C:PHE327 3.6 56.3 1.0 CD2 C:PHE327 3.9 57.1 1.0 CG C:PHE327 3.9 56.6 1.0 C17 C:ZR4701 4.1 44.6 1.0 CD1 C:TYR324 4.1 42.4 1.0 O C:HOH1024 4.2 57.8 1.0 CE1 C:TYR324 4.4 41.8 1.0 H12 C:ZR4701 4.5 54.6 0.0 H8 C:ZR4701 4.6 47.9 0.0 CA C:TYR324 4.7 45.6 1.0 O C:HOH821 4.7 52.2 1.0 O C:THR323 4.8 45.8 1.0 CE2 C:PHE327 4.9 57.8 1.0 OE1 C:GLU435 4.9 67.2 1.0 C11 C:ZR4701 4.9 42.8 1.0 CG C:LEU319 4.9 42.0 1.0 CD1 C:PHE327 4.9 57.2 1.0 O2 C:ZR4701 4.9 42.7 1.0

K.Jensen-Pergakes, J.Tatlock, K.A.Maegley, I.J.Mcalpine, M.A.Mctigue, T.Xie, C.P.Dillon, Y.Wang, S.Yamazaki, N.Spiegel, M.Shi, A.Nemeth, N.Miller, E.Hendrickson, H.Lam, J.Sherrill, C.Y.Chung, E.A.Mcmillan, S.K.Bryant, P.Palde, J.Braganza, A.Brooun, Y.L.Deng, V.Goshtasbi, S.E.Kephart, R.A.Kumpf, W.Liu, R.L.Patman, E.Rui, S.Scales, M.Tran-Dube, F.Wang, M.Wythes, T.A.Paul. Sam Competitive PRMT5 Inhibitor Pf-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated Nsclc with Decreased Liability of Drug Resistance. Mol.Cancer Ther. 2021.
ISSN: ESSN 1538-8514
PubMed: 34737197
DOI: 10.1158/1535-7163.MCT-21-0620