Chlorine in PDB 4ya3: Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-Ep

All present enzymatic activity of Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-Ep:
3.4.25.1;

The structure of Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-Ep, PDB code: 4ya3 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 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	137.500, 301.360, 145.840, 90.00, 113.25, 90.00
R / Rfree (%)	20.2 / 22

The structure of Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-Ep also contains other interesting chemical elements:

Magnesium

(Mg)

7 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-Ep (pdb code 4ya3). 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 BETA2-H116N Mutant in Complex with Ac-Pae-Ep, PDB code: 4ya3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-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 BETA2-H116N Mutant in Complex with Ac-Pae-Ep within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:30.0 occ:1.00 OH H:TYR69 2.9 43.4 1.0 NH1 G:ARG111 3.0 44.1 1.0 OD1 G:ASN114 3.2 46.4 1.0 CD G:ARG111 3.6 44.6 1.0 CB G:ASN114 3.7 40.1 1.0 CZ H:TYR69 3.7 43.3 1.0 CE2 H:TYR69 3.8 43.4 1.0 CG G:ASN114 3.8 41.2 1.0 CZ G:ARG111 4.0 45.8 1.0 NE G:ARG111 4.2 46.5 1.0 CA G:ARG111 4.7 41.9 1.0 O G:ARG111 4.7 42.9 1.0 CG G:ARG111 4.9 43.4 1.0 CE1 H:TYR69 5.0 43.5 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome BETA2-H116N Mutant in Complex with Ac-Pae-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 BETA2-H116N Mutant in Complex with Ac-Pae-Ep within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:30.0 occ:1.00 OH V:TYR69 2.9 52.5 1.0 OD1 U:ASN114 2.9 49.4 1.0 NH1 U:ARG111 3.2 49.5 1.0 CB U:ASN114 3.6 44.9 1.0 CG U:ASN114 3.6 45.9 1.0 CE2 V:TYR69 3.6 51.9 1.0 CZ V:TYR69 3.7 52.3 1.0 CD U:ARG111 3.7 47.6 1.0 CZ U:ARG111 4.2 49.2 1.0 NE U:ARG111 4.4 49.7 1.0 CA U:ARG111 4.7 45.0 1.0 O U:ARG111 4.8 46.1 1.0 OD2 O:ASP87 4.8 60.1 1.0 ND2 U:ASN114 4.9 46.0 1.0 CD2 V:TYR69 4.9 52.2 1.0 CE1 V:TYR69 5.0 53.7 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