Fluorine in PDB 7s1s: PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound

All present enzymatic activity of PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound:
2.1.1.320;

The structure of PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound, PDB code: 7s1s was solved by R.J.Gunn, N.C.Thomas, J.D.Lawson, A.Ivetac, S.Kulyk, C.R.Smith, M.A.Marx, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.64 / 2.62
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.14, 138.095, 178.8, 90, 90, 90
R / Rfree (%)	20.9 / 23.3

The structure of PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound (pdb code 7s1s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound, PDB code: 7s1s:

Fluorine binding site 1 out of 1 in the PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PRMT5/MEP50 Crystal Structure with Mta and Mrtx-1719 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:58.6 occ:1.00 F A:85K702 0.0 58.6 1.0 C1E A:85K702 1.4 61.2 1.0 C1F A:85K702 2.4 74.2 1.0 C1D A:85K702 2.4 52.9 1.0 C1C A:85K702 2.7 45.6 1.0 CL A:85K702 3.0 100.4 1.0 CD1 A:LEU312 3.0 30.4 1.0 H1 A:85K702 3.0 47.8 1.0 CG A:LEU312 3.1 33.3 1.0 N A:85K702 3.3 43.3 1.0 CD2 A:LEU312 3.3 33.1 1.0 C A:85K702 3.5 39.7 1.0 C12 A:85K702 3.5 45.4 1.0 C1G A:85K702 3.6 63.0 1.0 C1M A:85K702 3.6 54.5 1.0 H3 A:85K702 3.7 47.8 1.0 CG2 A:THR323 4.0 44.7 1.0 C13 A:85K702 4.1 47.9 1.0 C1H A:85K702 4.1 56.6 1.0 N1 A:85K702 4.2 43.9 1.0 H12 A:85K702 4.2 56.1 1.0 C1 A:85K702 4.3 45.0 1.0 C14 A:85K702 4.4 46.6 1.0 H2 A:85K702 4.5 47.8 1.0 H126 A:85K702 4.5 75.8 1.0 CE1 A:PHE327 4.5 43.0 1.0 CB A:LEU312 4.5 36.2 1.0 C1N A:85K702 4.8 54.7 1.0 CZ A:PHE327 4.9 44.6 1.0 C16 A:85K702 4.9 48.5 1.0

C.R.Smith, R.Aranda, T.P.Bobinski, D.M.Briere, A.C.Burns, J.G.Christensen, J.Clarine, L.D.Engstrom, R.J.Gunn, A.Ivetac, R.Jean-Baptiste, J.M.Ketcham, M.Kobayashi, J.Kuehler, S.Kulyk, J.D.Lawson, K.Moya, P.Olson, L.Rahbaek, N.C.Thomas, X.Wang, L.M.Waters, M.A.Marx. Fragment-Based Discovery of MRTX1719, A Synthetic Lethal Inhibitor of the PRMT5•Mta Complex For the Treatment of Mtap -Deleted Cancers. J.Med.Chem. V. 65 1749 2022.
ISSN: ISSN 0022-2623
PubMed: 35041419
DOI: 10.1021/ACS.JMEDCHEM.1C01900