Chlorine in PDB 4y81: Yeast 20S Proteasome in Complex with Ac-Pay-Ep

All present enzymatic activity of Yeast 20S Proteasome in Complex with Ac-Pay-Ep:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Ac-Pay-Ep, PDB code: 4y81 was solved by E.M.Huber, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.600, 299.890, 146.100, 90.00, 112.89, 90.00
R / Rfree (%)	20.4 / 23.4

The structure of Yeast 20S Proteasome in Complex with Ac-Pay-Ep also contains other interesting chemical elements:

Magnesium

(Mg)

9 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Ac-Pay-Ep (pdb code 4y81). 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 Ac-Pay-Ep, PDB code: 4y81:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with Ac-Pay-Ep


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 Ac-Pay-Ep within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:30.0 occ:1.00 OH H:TYR69 2.7 31.6 1.0 NH1 G:ARG111 3.1 31.9 1.0 OD1 G:ASN114 3.1 39.3 1.0 CZ H:TYR69 3.6 37.1 1.0 CE2 H:TYR69 3.7 37.6 1.0 CD G:ARG111 3.7 30.9 1.0 CB G:ASN114 3.8 36.3 1.0 CG G:ASN114 3.8 35.9 1.0 CZ G:ARG111 4.1 31.7 1.0 NE G:ARG111 4.4 30.9 1.0 CA G:ARG111 4.8 34.3 1.0 CE1 H:TYR69 4.8 39.5 1.0 OD2 A:ASP87 4.9 26.2 1.0 O G:ARG111 5.0 35.6 1.0 CD2 H:TYR69 5.0 39.4 1.0 ND2 G:ASN114 5.0 33.9 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with Ac-Pay-Ep


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 Ac-Pay-Ep within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:30.0 occ:1.00 OH V:TYR69 2.8 32.8 1.0 NH1 U:ARG111 3.0 38.7 1.0 OD1 U:ASN114 3.0 52.6 1.0 CB U:ASN114 3.6 41.3 1.0 CD U:ARG111 3.6 37.9 1.0 CG U:ASN114 3.6 44.4 1.0 CZ V:TYR69 3.8 35.8 1.0 CE2 V:TYR69 3.9 37.7 1.0 CZ U:ARG111 4.1 39.2 1.0 NE U:ARG111 4.3 39.8 1.0 CA U:ARG111 4.6 38.5 1.0 O U:ARG111 4.7 38.9 1.0 ND2 U:ASN114 4.8 44.8 1.0 CG U:ARG111 4.9 36.6 1.0 OD2 O:ASP87 5.0 31.8 1.0

E.M.Huber, G.De Bruin, W.Heinemeyer, G.Paniagua Soriano, H.S.Overkleeft, M.Groll. Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc. V. 137 7835 2015.
ISSN: ESSN 1520-5126
PubMed: 26020686
DOI: 10.1021/JACS.5B03688