Chlorine in PDB 6hwc: Yeast 20S Proteasome BETA2-G45A Mutant

All present enzymatic activity of Yeast 20S Proteasome BETA2-G45A Mutant:
3.4.25.1;

The structure of Yeast 20S Proteasome BETA2-G45A Mutant, PDB code: 6hwc 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 (°)	135.420, 301.170, 144.610, 90.00, 113.03, 90.00
R / Rfree (%)	19.5 / 22.4

The structure of Yeast 20S Proteasome BETA2-G45A Mutant also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA2-G45A Mutant (pdb code 6hwc). 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-G45A Mutant, PDB code: 6hwc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome BETA2-G45A Mutant


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-G45A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:47.0 occ:1.00 OH H:TYR69 2.8 41.2 1.0 NH1 G:ARG111 3.1 45.1 1.0 OD1 G:ASN114 3.2 46.8 1.0 CE2 H:TYR69 3.6 41.0 1.0 CZ H:TYR69 3.6 40.8 1.0 CB G:ASN114 3.7 43.7 1.0 CD G:ARG111 3.7 44.3 1.0 CG G:ASN114 3.8 44.2 1.0 CZ G:ARG111 4.2 44.8 1.0 NE G:ARG111 4.4 46.4 1.0 O A:HOH322 4.4 42.2 1.0 CA G:ARG111 4.7 42.3 1.0 OD2 A:ASP87 4.8 55.7 1.0 O G:ARG111 4.9 48.6 1.0 CD2 H:TYR69 4.9 40.8 1.0 CE1 H:TYR69 4.9 40.9 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome BETA2-G45A Mutant


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-G45A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:50.1 occ:1.00 NH1 U:ARG111 3.0 49.6 1.0 OH V:TYR69 3.0 50.3 1.0 OD1 U:ASN114 3.3 57.3 1.0 CD U:ARG111 3.6 49.6 1.0 CE2 V:TYR69 3.7 49.7 1.0 CZ V:TYR69 3.8 50.2 1.0 CB U:ASN114 3.8 49.0 1.0 CG U:ASN114 4.0 52.2 1.0 CZ U:ARG111 4.0 49.1 1.0 NE U:ARG111 4.2 49.7 1.0 CA U:ARG111 4.7 48.3 1.0 O U:ARG111 4.9 45.7 1.0 CG U:ARG111 5.0 49.7 1.0 CD2 V:TYR69 5.0 49.7 1.0

B.T.Xin, E.M.Huber, G.De Bruin, W.Heinemeyer, E.Maurits, C.Espinal, Y.Du, M.Janssens, E.S.Weyburne, A.F.Kisselev, B.I.Florea, C.Driessen, G.A.Van Der Marel, M.Groll, H.S.Overkleeft. Structure-Based Design of Inhibitors Selective For Human Proteasome Beta 2C or Beta 2I Subunits. J.Med.Chem. V. 62 1626 2019.
ISSN: ISSN 0022-2623
PubMed: 30657666
DOI: 10.1021/ACS.JMEDCHEM.8B01884