Chlorine in PDB 6hv4: Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914:
3.4.25.1;

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914, PDB code: 6hv4 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 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	134.990, 298.780, 143.440, 90.00, 112.52, 90.00
R / Rfree (%)	18.4 / 21.4

The structure of Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914 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 Onx 0914 (pdb code 6hv4). 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 Onx 0914, PDB code: 6hv4:
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 Onx 0914


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 Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:48.9 occ:1.00 OH H:TYR69 2.8 54.7 1.0 NH1 G:ARG111 3.0 51.0 1.0 OD1 G:ASN114 3.3 55.7 1.0 CD G:ARG111 3.5 52.1 1.0 CZ H:TYR69 3.7 57.3 1.0 CB G:ASN114 3.7 53.7 1.0 CE2 H:TYR69 3.7 57.0 1.0 CG G:ASN114 3.9 54.3 1.0 CZ G:ARG111 4.0 51.3 1.0 NE G:ARG111 4.2 50.8 1.0 CA G:ARG111 4.5 52.8 1.0 O G:ARG111 4.7 54.4 1.0 CG G:ARG111 4.8 51.5 1.0 CB G:ARG111 4.9 51.8 1.0 CE1 H:TYR69 5.0 57.2 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome with Human BETA2I (1-53) in Complex with Onx 0914


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 Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:57.8 occ:1.00 OH V:TYR69 3.0 59.4 1.0 NH1 U:ARG111 3.2 58.6 1.0 OD1 U:ASN114 3.3 63.1 1.0 CE2 V:TYR69 3.7 61.2 1.0 CB U:ASN114 3.8 57.5 1.0 CD U:ARG111 3.8 57.8 1.0 CZ V:TYR69 3.8 62.7 1.0 CG U:ASN114 3.9 60.6 1.0 CZ U:ARG111 4.2 57.7 1.0 NE U:ARG111 4.4 58.0 1.0 OD2 O:ASP87 4.7 72.1 1.0 CA U:ARG111 4.7 57.5 1.0 O U:ARG111 5.0 55.8 1.0 CD2 V:TYR69 5.0 61.2 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