Bromine in PDB 8csg: Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound

All present enzymatic activity of Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound:
2.1.1.320;

The structure of Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound, PDB code: 8csg was solved by R.J.Gunn, J.D.Lawson, C.R.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	108.63 / 2.48
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	100.662, 137.181, 177.89, 90, 90, 90
R / Rfree (%)	26.3 / 29.2

The binding sites of Bromine atom in the Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound (pdb code 8csg). 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 Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound, PDB code: 8csg:

Bromine binding site 1 out of 1 in the Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human PRMT5:MEP50 Structure with Fragment 1 and Mta Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:88.9 occ:1.00 BR1 A:PWL701 0.0 88.9 1.0 C2 A:PWL701 1.9 51.0 1.0 C3 A:PWL701 2.8 45.8 1.0 C10 A:PWL701 2.9 44.3 1.0 N11 A:PWL701 3.2 40.5 1.0 CG A:GLU435 3.2 24.1 1.0 NZ A:LYS333 3.4 58.7 1.0 CD2 A:PHE327 3.4 16.8 1.0 OE1 A:GLU435 3.5 25.4 1.0 CD A:GLU435 3.6 25.6 1.0 O A:GLU435 3.7 19.7 1.0 O A:HOH838 3.7 44.0 1.0 CG A:PHE327 3.8 17.4 1.0 S5' A:MTA702 3.8 45.2 1.0 CE2 A:PHE327 3.9 18.8 1.0 CS A:MTA702 4.0 41.7 1.0 C4 A:PWL701 4.1 46.9 1.0 N9 A:PWL701 4.1 39.9 1.0 CB A:PHE327 4.1 18.1 1.0 OE2 A:GLU435 4.5 28.1 1.0 CD1 A:PHE327 4.5 18.2 1.0 O A:HOH906 4.5 38.5 1.0 CZ A:PHE327 4.6 18.7 1.0 CB A:GLU435 4.6 22.4 1.0 C8 A:PWL701 4.6 45.5 1.0 C A:GLU435 4.7 17.9 1.0 CE A:LYS333 4.7 56.7 1.0 CE1 A:PHE327 4.8 18.0 1.0 CZ2 A:TRP579 4.9 33.7 1.0 C5' A:MTA702 4.9 36.7 1.0 OH A:TYR334 4.9 37.8 1.0

C.R.Smith, S.Kulyk, M.U.D.Ahmad, V.Arkhipova, J.G.Christensen, R.J.Gunn, A.Ivetac, J.M.Ketcham, J.Kuehler, J.D.Lawson, N.C.Thomas, X.Wang, M.A.Marx. Fragment Optimization and Elaboration Strategies - the Discovery of Two Lead Series of PRMT5/Mta Inhibitors From Five Fragment Hits Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00163B