Chlorine 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:

Bromine

(Br)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4, PDB code: 7kib:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl710 b:81.3 occ:1.00 O A:HOH1061 3.0 67.1 1.0 OG1 A:THR132 3.2 49.7 1.0 O A:GLU129 3.7 55.3 1.0 N A:ASN131 3.7 45.4 1.0 O A:HOH846 3.9 57.2 1.0 OD1 A:ASP130 4.0 47.4 1.0 CA A:ASP130 4.0 44.3 1.0 CD1 A:LEU195 4.1 44.8 1.0 CB A:ASN191 4.1 39.0 1.0 N A:THR132 4.2 47.0 1.0 C A:ASP130 4.4 48.5 1.0 ND2 A:ASN191 4.5 41.9 1.0 CB A:THR132 4.5 49.4 1.0 C A:GLU129 4.6 52.4 1.0 CA A:THR132 4.6 46.0 1.0 C A:ASN131 4.7 49.3 1.0 CA A:ASN131 4.7 43.6 1.0 CG A:ASN191 4.8 46.8 1.0 CG A:ASP130 4.8 48.2 1.0 N A:ASP130 4.8 46.1 1.0 CB A:ASP130 4.8 44.5 1.0

Chlorine binding site 2 out of 3 in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl711 b:92.7 occ:1.00 N A:GLN511 3.0 49.5 1.0 CA A:HIS510 3.6 45.1 1.0 C A:HIS510 3.7 50.9 1.0 CB A:GLN511 3.8 50.1 1.0 O A:PHE509 3.9 51.0 1.0 CA A:GLN511 3.9 49.1 1.0 CD2 A:HIS510 4.1 48.5 1.0 N A:HIS510 4.4 45.8 1.0 O A:HOH1081 4.5 67.2 1.0 C A:PHE509 4.5 51.0 1.0 CZ A:PHE509 4.6 47.0 1.0 CE2 A:PHE509 4.6 49.9 1.0 O A:GLN511 4.7 50.1 1.0 CB A:HIS510 4.8 45.2 1.0 C A:GLN511 4.8 51.2 1.0 CG A:HIS510 4.8 48.0 1.0 CE1 A:PHE509 4.9 47.4 1.0 CD2 A:PHE509 4.9 47.4 1.0 O A:HIS510 4.9 49.2 1.0

Chlorine binding site 3 out of 3 in the PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl712 b:83.0 occ:1.00 O A:LEU308 3.9 55.5 1.0 OG A:SER310 4.1 68.5 1.0 CE2 A:TYR502 4.2 41.0 1.0 N A:SER310 4.2 49.1 1.0 CD2 A:TYR502 4.4 41.1 1.0 C A:LEU308 4.4 54.9 1.0 CA A:GLN309 4.5 48.4 1.0 C A:GLN309 4.5 52.0 1.0 SG A:CYS487 4.7 54.1 1.0 N A:GLN309 4.7 49.3 1.0 CB A:LEU308 4.8 50.0 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