Chlorine in PDB 6hwe: Yeast 20S Proteasome BETA2-G45A Mutant in Complex with Carfilzomib

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

The structure of Yeast 20S Proteasome BETA2-G45A Mutant in Complex with Carfilzomib, PDB code: 6hwe 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.780, 300.170, 145.490, 90.00, 113.29, 90.00
R / Rfree (%)	20.4 / 23.1

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

Magnesium

(Mg)

8 atoms

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

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


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 in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:48.5 occ:1.00 NH1 G:ARG111 3.0 34.2 1.0 OH H:TYR69 3.0 43.9 1.0 OD1 G:ASN114 3.2 37.2 1.0 CD G:ARG111 3.6 32.2 1.0 CB G:ASN114 3.7 34.5 1.0 CE2 H:TYR69 3.8 42.6 1.0 O A:HOH352 3.8 81.0 1.0 CZ H:TYR69 3.8 43.1 1.0 CG G:ASN114 3.8 35.7 1.0 CZ G:ARG111 4.0 32.9 1.0 NE G:ARG111 4.2 32.6 1.0 CA G:ARG111 4.7 33.2 1.0 O G:HOH494 4.7 59.0 1.0 O G:ARG111 4.8 33.2 1.0 CG G:ARG111 4.9 31.9 1.0 OD2 A:ASP87 5.0 46.1 1.0 O G:HOH442 5.0 55.3 1.0

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


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 in Complex with Carfilzomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:56.5 occ:1.00 NH1 U:ARG111 3.0 42.2 1.0 OH V:TYR69 3.1 45.5 1.0 OD1 U:ASN114 3.1 43.6 1.0 CB U:ASN114 3.6 37.6 1.0 CD U:ARG111 3.7 38.3 1.0 CE2 V:TYR69 3.7 43.4 1.0 CG U:ASN114 3.8 40.1 1.0 CZ V:TYR69 3.8 44.2 1.0 O O:HOH333 3.9 69.7 1.0 CZ U:ARG111 4.1 39.7 1.0 NE U:ARG111 4.3 38.9 1.0 CA U:ARG111 4.7 37.7 1.0 O U:ARG111 4.8 39.6 1.0 OD2 O:ASP87 4.8 52.2 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