Chlorine in PDB 6h39: Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5

All present enzymatic activity of Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5, PDB code: 6h39 was solved by M.Groll, F.K.Hansen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	137.140, 300.780, 145.080, 90.00, 113.48, 90.00
R / Rfree (%)	18.7 / 21.7

The structure of Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5 also contains other interesting chemical elements:

Magnesium

(Mg)

10 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5 (pdb code 6h39). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5, PDB code: 6h39:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:59.7 occ:1.00 OH H:TYR69 3.0 50.7 1.0 NH1 G:ARG111 3.0 43.9 1.0 OD1 G:ASN114 3.3 49.1 1.0 CD G:ARG111 3.7 43.5 1.0 CB G:ASN114 3.7 45.1 1.0 CZ H:TYR69 3.8 48.1 1.0 CE2 H:TYR69 3.8 48.2 1.0 CG G:ASN114 3.9 46.3 1.0 CZ G:ARG111 4.0 44.0 1.0 NE G:ARG111 4.3 45.1 1.0 O G:HOH442 4.5 59.1 1.0 CA G:ARG111 4.8 43.4 1.0 O G:ARG111 4.9 43.5 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Yeast 20S Proteasome in Complex with the Peptidic Non-Covalent Binding Inhibitor Rts-V5 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:64.0 occ:1.00 OH V:TYR69 3.0 55.1 1.0 NH1 U:ARG111 3.1 56.8 1.0 OD1 U:ASN114 3.2 58.9 1.0 CB U:ASN114 3.7 49.3 1.0 CE2 V:TYR69 3.7 53.3 1.0 CZ V:TYR69 3.8 54.2 1.0 CG U:ASN114 3.8 52.5 1.0 CD U:ARG111 3.9 51.0 1.0 CZ U:ARG111 4.2 53.4 1.0 NE U:ARG111 4.5 52.9 1.0 CA U:ARG111 4.9 50.1 1.0 OD2 O:ASP87 4.9 67.9 1.0 O U:ARG111 4.9 52.3 1.0

S.Bhatia, V.Krieger, M.Groll, J.D.Osko, N.ReßIng, H.Ahlert, A.Borkhardt, T.Kurz, D.W.Christianson, J.Hauer, F.K.Hansen. Discovery of the First-in-Class Dual Histone Deacetylase-Proteasome Inhibitor. J. Med. Chem. V. 61 10299 2018.
ISSN: ISSN 1520-4804
PubMed: 30365892
DOI: 10.1021/ACS.JMEDCHEM.8B01487