Chlorine in PDB 6hva: Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13:
3.4.25.1;

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13, PDB code: 6hva 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	134.870, 300.630, 144.810, 90.00, 112.79, 90.00
R / Rfree (%)	18.2 / 20.8

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13 (pdb code 6hva). 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 with Human BETA2I (1-53) in Complex with 13, PDB code: 6hva:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13


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 with Human BETA2I (1-53) in Complex with 13 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:42.3 occ:1.00 OH H:TYR69 2.9 48.5 1.0 NH1 G:ARG111 2.9 41.0 1.0 OD1 G:ASN114 3.3 43.3 1.0 CD G:ARG111 3.6 41.1 1.0 CB G:ASN114 3.7 41.9 1.0 CZ H:TYR69 3.8 49.2 1.0 CE2 H:TYR69 3.8 49.8 1.0 CG G:ASN114 3.9 42.4 1.0 CZ G:ARG111 4.0 40.6 1.0 NE G:ARG111 4.2 40.9 1.0 CA G:ARG111 4.6 41.2 1.0 O G:ARG111 4.7 45.3 1.0 CG G:ARG111 4.9 40.7 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with 13


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 with Human BETA2I (1-53) in Complex with 13 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:49.2 occ:1.00 OH V:TYR69 3.0 55.0 1.0 NH1 U:ARG111 3.0 48.2 1.0 OD1 U:ASN114 3.3 51.4 1.0 CD U:ARG111 3.7 47.7 1.0 CB U:ASN114 3.7 46.7 1.0 CE2 V:TYR69 3.8 55.6 1.0 CZ V:TYR69 3.8 57.1 1.0 CG U:ASN114 3.9 48.0 1.0 CZ U:ARG111 4.1 48.3 1.0 O U:HOH419 4.1 53.2 1.0 NE U:ARG111 4.3 48.5 1.0 CA U:ARG111 4.7 46.5 1.0 O U:ARG111 4.8 46.7 1.0 CG U:ARG111 5.0 47.1 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