Chlorine in PDB 4y78: Yeast 20S Proteasome in Complex with Ac-Lad-Ep

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

The structure of Yeast 20S Proteasome in Complex with Ac-Lad-Ep, PDB code: 4y78 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 (°)	137.470, 300.130, 145.340, 90.00, 113.11, 90.00
R / Rfree (%)	19.5 / 21.9

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

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Ac-Lad-Ep (pdb code 4y78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Yeast 20S Proteasome in Complex with Ac-Lad-Ep, PDB code: 4y78:

Chlorine binding site 1 out of 1 in the Yeast 20S Proteasome in Complex with Ac-Lad-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-Lad-Ep within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:30.0 occ:1.00 NH1 U:ARG111 3.0 63.0 1.0 OH V:TYR69 3.0 60.5 1.0 OD1 U:ASN114 3.1 66.2 1.0 CB U:ASN114 3.6 61.5 1.0 CD U:ARG111 3.6 59.2 1.0 CG U:ASN114 3.7 62.5 1.0 CZ V:TYR69 3.9 62.5 1.0 CE2 V:TYR69 3.9 62.2 1.0 CZ U:ARG111 4.0 62.9 1.0 NE U:ARG111 4.2 62.0 1.0 CA U:ARG111 4.6 59.6 1.0 O U:ARG111 4.7 63.5 1.0 CG U:ARG111 4.9 58.9 1.0 ND2 U:ASN114 4.9 61.6 1.0 OD2 O:ASP87 5.0 78.1 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