Chlorine in PDB 7uyf: Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound

All present enzymatic activity of Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound:
2.1.1.320;

The structure of Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound, PDB code: 7uyf 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)	108.97 / 2.82
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	100.475, 137.782, 178.066, 90, 90, 90
R / Rfree (%)	26.9 / 31.5

The binding sites of Chlorine atom in the Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound (pdb code 7uyf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound, PDB code: 7uyf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human PRMT5:MEP50 Structure with Fragment 4 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 4 and Mta Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl706 b:50.4 occ:1.00 OG A:SER310 4.1 35.9 1.0 O A:LEU308 4.2 35.5 1.0 CE1 A:TYR502 4.3 25.0 1.0 N A:SER310 4.3 33.8 1.0 CD1 A:TYR502 4.6 25.5 1.0 CA A:GLN309 4.6 33.8 1.0 C A:GLN309 4.6 33.3 1.0 C A:LEU308 4.6 33.1 1.0 N A:GLN309 4.9 33.5 1.0 SG A:CYS487 4.9 30.4 1.0 CB A:LEU308 5.0 29.2 1.0

Chlorine binding site 2 out of 3 in the Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl707 b:54.9 occ:1.00 CE A:LYS85 3.8 37.8 1.0 CB A:LEU123 3.8 33.2 1.0 NH2 A:ARG154 3.9 38.8 1.0 NE A:ARG154 4.0 37.2 1.0 CB A:LYS85 4.0 34.7 1.0 CG A:LYS85 4.2 35.1 1.0 CZ A:ARG154 4.4 36.5 1.0 C A:LEU123 4.5 32.6 1.0 O A:LEU123 4.5 33.4 1.0 CD1 A:LEU123 4.6 36.0 1.0 CD A:LYS85 4.6 35.9 1.0 O A:LEU86 4.6 32.7 1.0 CA A:LYS85 4.6 33.6 1.0 CG A:LEU123 4.7 34.7 1.0 N A:LEU124 4.7 33.0 1.0 N A:LEU86 4.7 32.4 1.0 CD A:PRO125 4.8 32.5 1.0 CA A:LEU123 4.8 32.8 1.0 CB A:ARG154 4.8 34.5 1.0 N A:PRO125 4.9 33.2 1.0 NZ A:LYS85 4.9 39.2 1.0 C A:LEU124 4.9 33.0 1.0 CA A:LEU124 5.0 32.3 1.0

Chlorine binding site 3 out of 3 in the Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human PRMT5:MEP50 Structure with Fragment 4 and Mta Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:52.8 occ:1.00 ND2 A:ASN607 3.8 30.1 1.0 O A:THR629 3.8 29.0 1.0 CG2 A:THR634 4.4 34.1 1.0 CZ3 A:TRP612 4.5 22.9 1.0 CB A:LYS610 4.8 37.1 1.0 CH2 A:TRP612 4.8 22.4 1.0 CG A:ASN607 4.8 30.3 1.0 C A:THR629 4.8 29.1 1.0 O A:GLY630 4.9 30.1 1.0 CE3 A:TRP612 4.9 23.0 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