Chlorine in PDB 6g8m: Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1

All present enzymatic activity of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1, PDB code: 6g8m was solved by M.Groll, R.Tello-Aburto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.750, 301.020, 145.460, 90.00, 113.64, 90.00
R / Rfree (%)	17.9 / 21.4

The structure of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1 (pdb code 6g8m). 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 Cystargolide B Derivative 1, PDB code: 6g8m:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1


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 Cystargolide B Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:54.2 occ:1.00 OH H:TYR69 2.9 50.1 1.0 NH1 G:ARG111 3.0 55.0 1.0 OD1 G:ASN114 3.4 52.9 1.0 CD G:ARG111 3.6 51.4 1.0 CE2 H:TYR69 3.7 50.4 1.0 CZ H:TYR69 3.7 50.4 1.0 CB G:ASN114 3.8 47.5 1.0 CG G:ASN114 4.0 49.0 1.0 CZ G:ARG111 4.0 53.8 1.0 NE G:ARG111 4.2 55.6 1.0 CA G:ARG111 4.7 48.6 1.0 O G:ARG111 4.9 49.9 1.0 CG G:ARG111 4.9 49.1 1.0 CD2 H:TYR69 4.9 50.3 1.0 CE1 H:TYR69 5.0 51.1 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with Cystargolide B Derivative 1


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 Cystargolide B Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:58.1 occ:1.00 OH V:TYR69 2.8 56.2 1.0 NH1 U:ARG111 3.0 61.4 1.0 OD1 U:ASN114 3.2 58.0 1.0 CB U:ASN114 3.6 54.3 1.0 CZ V:TYR69 3.6 57.5 1.0 CE2 V:TYR69 3.6 58.3 1.0 CD U:ARG111 3.7 56.3 1.0 CG U:ASN114 3.8 55.1 1.0 CZ U:ARG111 4.1 59.5 1.0 NE U:ARG111 4.3 59.9 1.0 CA U:ARG111 4.7 54.5 1.0 O U:ARG111 4.8 55.0 1.0 CE1 V:TYR69 4.9 58.2 1.0 CD2 V:TYR69 4.9 57.0 1.0 OD2 O:ASP87 5.0 75.3 1.0 ND2 U:ASN114 5.0 52.5 1.0

D.Niroula, L.P.Hallada, C.Le Chapelain, S.K.Ganegamage, D.Dotson, S.Rogelj, M.Groll, R.Tello-Aburto. Design, Synthesis, and Evaluation of Cystargolide-Based Beta-Lactones As Potent Proteasome Inhibitors. Eur J Med Chem V. 157 962 2018.
ISSN: ISSN 1768-3254
PubMed: 30165344
DOI: 10.1016/J.EJMECH.2018.08.052