Chlorine in PDB 6g8n: Yeast 20S Proteasome in Complex with Cystargolide B Derivative 2

All present enzymatic activity of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 2:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 2, PDB code: 6g8n 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 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.220, 302.720, 143.970, 90.00, 112.82, 90.00
R / Rfree (%)	18.2 / 23.8

The structure of Yeast 20S Proteasome in Complex with Cystargolide B Derivative 2 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 2 (pdb code 6g8n). 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 2, PDB code: 6g8n:
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 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:82.1 occ:1.00 OH H:TYR69 2.7 62.5 1.0 OD1 G:ASN114 3.2 62.2 1.0 NH1 G:ARG111 3.3 67.4 1.0 CE2 H:TYR69 3.5 58.9 1.0 CZ H:TYR69 3.5 60.9 1.0 CB G:ASN114 3.7 60.7 1.0 CD G:ARG111 3.7 63.6 1.0 CG G:ASN114 3.8 60.2 1.0 CZ G:ARG111 4.3 66.5 1.0 NE G:ARG111 4.4 65.3 1.0 CA G:ARG111 4.5 61.2 1.0 O G:ARG111 4.8 62.0 1.0 CD2 H:TYR69 4.8 59.2 1.0 CE1 H:TYR69 4.8 60.4 1.0 CG G:ARG111 4.9 61.7 1.0 CB G:ARG111 5.0 61.0 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:75.9 occ:1.00 OH V:TYR69 2.9 66.8 1.0 OD1 U:ASN114 3.2 80.1 1.0 NH1 U:ARG111 3.3 68.4 1.0 CE2 V:TYR69 3.6 64.6 1.0 CB U:ASN114 3.6 66.8 1.0 CZ V:TYR69 3.6 65.6 1.0 CD U:ARG111 3.8 68.7 1.0 CG U:ASN114 3.8 71.9 1.0 CZ U:ARG111 4.3 69.6 1.0 NE U:ARG111 4.5 71.0 1.0 CA U:ARG111 4.7 64.9 1.0 O U:ARG111 4.8 64.2 1.0 CD2 V:TYR69 4.9 64.6 1.0 CE1 V:TYR69 4.9 67.2 1.0 OD2 O:ASP87 5.0 82.2 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