Bromine in PDB 7kib: PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4

All present enzymatic activity of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4:
2.1.1.320;

The structure of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4, PDB code: 7kib was solved by R.L.Palte, R.P.Hayes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.55 / 2.52
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.8, 138.95, 179.06, 90, 90, 90
R / Rfree (%)	19.3 / 24.5

The structure of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Bromine atom in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 (pdb code 7kib). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4, PDB code: 7kib:

Bromine binding site 1 out of 1 in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:59.4 occ:1.00 BR A:WFM701 0.0 59.4 1.0 C9 A:WFM701 1.9 52.7 1.0 C8 A:WFM701 2.8 48.8 1.0 C10 A:WFM701 2.9 53.0 1.0 O A:SER578 2.9 60.0 1.0 N A:WFM701 3.1 52.1 1.0 C A:SER578 3.4 57.2 1.0 CD1 A:TRP579 3.5 52.9 1.0 NE1 A:TRP579 3.8 52.4 1.0 O A:HOH925 3.8 50.8 1.0 O A:HOH966 3.9 53.1 1.0 CG A:TRP579 3.9 49.7 1.0 CB A:SER578 3.9 50.2 1.0 CE1 A:PHE327 4.0 55.5 1.0 N A:TRP579 4.1 51.6 1.0 CA A:SER578 4.1 50.9 1.0 C7 A:WFM701 4.1 46.7 1.0 N1 A:WFM701 4.2 50.3 1.0 O4 A:PEG714 4.2 62.7 1.0 CA A:TRP579 4.2 49.3 1.0 CE2 A:TRP579 4.3 54.0 1.0 CD1 A:PHE327 4.3 56.2 1.0 CD2 A:TRP579 4.4 49.9 1.0 O A:HOH863 4.4 67.0 1.0 C3 A:PEG714 4.5 78.9 1.0 CB A:TRP579 4.6 48.0 1.0 C11 A:WFM701 4.6 47.0 1.0 OG A:SER578 4.6 57.5 1.0 C4 A:PEG714 4.7 70.4 1.0 CZ A:PHE327 4.8 53.8 1.0

R.V.Quiroz, M.H.Reutershan, S.E.Schneider, D.Sloman, B.M.Lacey, B.M.Swalm, C.S.Yeung, C.Gibeau, D.S.Spellman, D.A.Rankic, D.Chen, D.Witter, D.Linn, E.Munsell, G.Feng, H.Xu, J.M.E.Hughes, J.Lim, J.Sauri, K.Geddes, M.Wan, M.S.Mansueto, N.E.Follmer, P.S.Fier, P.Siliphaivanh, P.Daublain, R.L.Palte, R.P.Hayes, S.Lee, S.Kawamura, S.Silverman, S.Sanyal, T.J.Henderson, Y.Ye, Y.Gao, B.Nicholson, M.R.Machacek. The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors For the Treatment of Cancer. J.Med.Chem. V. 64 3911 2021.
ISSN: ISSN 0022-2623
PubMed: 33755451
DOI: 10.1021/ACS.JMEDCHEM.0C02083