Chlorine in PDB 5cpr: The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity

All present enzymatic activity of The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity:
2.1.1.43;

The structure of The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity, PDB code: 5cpr was solved by C.G.Jakob, A.K.Upadhyay, C.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.47 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.209, 47.913, 129.072, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.9

The structure of The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity (pdb code 5cpr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity, PDB code: 5cpr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:25.8 occ:1.00 CL1 B:539403 0.0 25.8 1.0 C2 B:539403 1.7 20.7 1.0 C24 B:539403 2.7 20.8 1.0 C3 B:539403 2.7 19.8 1.0 CL4 B:539403 3.2 25.3 1.0 O B:ALA289 3.4 23.9 1.0 N B:GLY229 3.4 22.1 1.0 CA B:GLY229 3.5 21.9 1.0 CB B:ALA289 3.5 19.7 1.0 C B:ALA289 3.6 23.3 1.0 CB B:ALA268 3.7 19.9 1.0 CZ3 B:TRP264 3.9 19.6 1.0 CE3 B:TRP264 3.9 18.3 1.0 CD1 B:PHE281 4.0 18.2 1.0 C7 B:539403 4.0 19.1 1.0 C5 B:539403 4.0 19.6 1.0 CA B:ALA289 4.1 19.4 1.0 C B:GLY229 4.2 24.9 1.0 N B:CYS290 4.2 21.1 1.0 C B:VAL228 4.2 26.1 1.0 O B:GLY229 4.4 22.4 1.0 CE1 B:PHE281 4.4 19.4 1.0 C6 B:539403 4.5 21.6 1.0 CA B:CYS290 4.5 22.2 1.0 N B:ALA289 4.6 20.9 1.0 O B:CYS290 4.6 26.9 1.0 CH2 B:TRP264 4.7 21.0 1.0 CD2 B:TRP264 4.7 17.2 1.0 CG B:PHE281 4.8 16.9 1.0 C B:CYS290 4.8 26.3 1.0 O B:VAL228 4.9 26.0 1.0 CA B:VAL228 4.9 22.3 1.0

Chlorine binding site 2 out of 2 in the The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Novel SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:25.3 occ:1.00 CL4 B:539403 0.0 25.3 1.0 C3 B:539403 1.7 19.8 1.0 C2 B:539403 2.7 20.7 1.0 C5 B:539403 2.7 19.6 1.0 CL1 B:539403 3.2 25.8 1.0 C B:ALA268 3.3 21.8 1.0 N B:ALA269 3.4 17.6 1.0 O B:ALA268 3.4 21.8 1.0 CB B:ALA268 3.6 19.9 1.0 CA B:ALA269 3.7 17.0 1.0 CB B:TRP264 3.9 17.1 1.0 C24 B:539403 4.0 20.8 1.0 C6 B:539403 4.0 21.6 1.0 CA B:GLY229 4.0 21.9 1.0 CB B:ALA269 4.0 16.7 1.0 CA B:ALA268 4.0 19.4 1.0 CE3 B:TRP264 4.1 18.3 1.0 O B:HOH524 4.2 27.2 1.0 CE1 B:PHE281 4.2 19.4 1.0 O B:HOH550 4.3 23.7 1.0 CG B:TRP264 4.4 17.5 1.0 CD2 B:TRP264 4.4 17.2 1.0 C7 B:539403 4.5 19.1 1.0 C B:TRP264 4.7 24.8 1.0 N B:GLY229 4.7 22.1 1.0 N B:ALA268 4.8 19.7 1.0 CZ B:PHE281 4.8 18.4 1.0 CD1 B:PHE281 4.8 18.2 1.0 CA B:TRP264 4.8 18.9 1.0 O B:TRP264 4.9 23.9 1.0 N B:LEU265 4.9 22.0 1.0 OG B:SER251 5.0 26.7 1.0

K.D.Bromberg, T.R.Mitchell, A.K.Upadhyay, C.G.Jakob, M.A.Jhala, K.M.Comess, L.M.Lasko, C.Li, C.T.Tuzon, Y.Dai, F.Li, M.S.Eram, A.Nuber, N.B.Soni, V.Manaves, M.A.Algire, R.F.Sweis, M.Torrent, G.Schotta, C.Sun, M.R.Michaelides, A.R.Shoemaker, C.H.Arrowsmith, P.J.Brown, V.Santhakumar, A.Martin, J.C.Rice, G.G.Chiang, M.Vedadi, D.Barsyte-Lovejoy, W.N.Pappano. The SUV4-20 Inhibitor A-196 Verifies A Role For Epigenetics in Genomic Integrity. Nat. Chem. Biol. V. 13 317 2017.
ISSN: ESSN 1552-4469
PubMed: 28114273
DOI: 10.1038/NCHEMBIO.2282