Chlorine in PDB 6htc: Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with Onx 0914

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with Onx 0914:
3.4.25.1;

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with Onx 0914, PDB code: 6htc 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 (°)	135.630, 300.760, 144.640, 90.00, 112.88, 90.00
R / Rfree (%)	18 / 21.8

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with Onx 0914 also contains other interesting chemical elements:

Magnesium

(Mg)

10 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with Onx 0914 (pdb code 6htc). 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 BETA2C (S171G) in Complex with Onx 0914, PDB code: 6htc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome with Human BETA2C (S171G) 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 BETA2C (S171G) in Complex with Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:77.6 occ:1.00 NH1 G:ARG111 3.1 48.9 1.0 CD G:ARG111 3.4 51.5 1.0 OD1 G:ASN114 3.6 55.4 1.0 CB G:ASN114 3.9 52.3 1.0 CZ G:ARG111 4.0 49.9 1.0 CG G:ASN114 4.1 55.0 1.0 NE G:ARG111 4.1 51.2 1.0 CA G:ARG111 4.3 52.5 1.0 CG G:ARG111 4.6 51.0 1.0 O G:ARG111 4.7 52.7 1.0 CB G:ARG111 4.7 51.8 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome with Human BETA2C (S171G) 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 BETA2C (S171G) in Complex with Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:88.3 occ:1.00 NH1 U:ARG111 3.4 59.9 1.0 OD1 U:ASN114 3.4 62.4 1.0 CD U:ARG111 3.5 56.3 1.0 CB U:ASN114 3.9 55.9 1.0 CG U:ASN114 4.0 60.9 1.0 CZ U:ARG111 4.3 59.3 1.0 CA U:ARG111 4.3 55.3 1.0 NE U:ARG111 4.3 57.1 1.0 CB U:ARG111 4.7 53.8 1.0 CG U:ARG111 4.7 55.1 1.0 O U:ARG111 4.7 57.0 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