Chlorine in PDB 8ctb: Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound

All present enzymatic activity of Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound:
2.1.1.320;

The structure of Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound, PDB code: 8ctb 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)	44.67 / 2.61
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.983, 137.232, 178.304, 90, 90, 90
R / Rfree (%)	24.7 / 28.9

The binding sites of Chlorine atom in the Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound (pdb code 8ctb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound, PDB code: 8ctb:

Chlorine binding site 1 out of 1 in the Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human PRMT5:MEP50 Structure with Fragment 3 and Mta Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:54.1 occ:1.00 CL A:PWX801 0.0 54.1 1.0 C13 A:PWX801 1.7 36.9 1.0 C17 A:PWX801 2.7 38.8 1.0 NZ A:LYS333 2.7 51.2 1.0 C1 A:PWX801 2.8 38.1 1.0 C14 A:PWX801 3.4 40.4 1.0 CE A:LYS333 3.4 65.2 1.0 N1 A:PWX801 3.4 38.0 1.0 CD1 A:PHE327 3.5 31.0 1.0 CG A:PHE327 3.6 35.7 1.0 CB A:PHE327 3.8 37.4 1.0 CA A:PHE327 3.9 32.2 1.0 O A:SER578 4.0 58.8 1.0 C16 A:PWX801 4.0 42.9 1.0 C12 A:PWX801 4.0 35.4 1.0 CE1 A:PHE327 4.1 29.3 1.0 CB A:SER578 4.2 68.5 1.0 CD2 A:PHE327 4.2 34.1 1.0 O A:PHE327 4.4 58.9 1.0 OG A:SER578 4.4 65.9 1.0 CD A:LYS333 4.5 58.7 1.0 CH2 A:TRP579 4.5 53.3 1.0 C15 A:PWX801 4.6 38.0 1.0 C A:PHE327 4.6 41.5 1.0 CZ2 A:TRP579 4.6 52.7 1.0 CZ3 A:TRP579 4.7 48.4 1.0 CZ A:PHE327 4.7 33.7 1.0 C A:PWX801 4.7 32.3 1.0 CE2 A:PHE327 4.7 35.4 1.0 CE2 A:TRP579 4.8 49.5 1.0 CE3 A:TRP579 4.9 45.3 1.0 C A:SER578 4.9 58.6 1.0 N A:PHE327 5.0 40.9 1.0 CD2 A:TRP579 5.0 47.6 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