Chlorine in PDB 6htd: Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4:
3.4.25.1;

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4, PDB code: 6htd 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 (°)	134.270, 299.920, 144.210, 90.00, 112.68, 90.00
R / Rfree (%)	17.4 / 20.1

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4 (pdb code 6htd). 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 4, PDB code: 6htd:
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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:71.1 occ:1.00 NH1 G:ARG111 3.2 51.9 1.0 CD G:ARG111 3.4 50.8 1.0 OD1 G:ASN114 3.7 53.2 1.0 CB G:ASN114 3.9 50.0 1.0 CZ G:ARG111 4.1 51.7 1.0 CG G:ASN114 4.1 51.7 1.0 NE G:ARG111 4.2 50.5 1.0 CA G:ARG111 4.3 51.1 1.0 O G:ARG111 4.6 51.8 1.0 CG G:ARG111 4.6 50.6 1.0 CB G:ARG111 4.7 51.0 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:78.9 occ:1.00 NH1 U:ARG111 3.3 55.9 1.0 OD1 U:ASN114 3.3 58.6 1.0 CD U:ARG111 3.5 55.2 1.0 CB U:ASN114 3.5 54.6 1.0 CG U:ASN114 3.8 57.3 1.0 CA U:ARG111 4.1 52.4 1.0 CZ U:ARG111 4.2 56.3 1.0 NE U:ARG111 4.3 55.7 1.0 O U:ARG111 4.4 50.5 1.0 CB U:ARG111 4.6 53.5 1.0 CG U:ARG111 4.6 54.4 1.0 C U:ARG111 4.8 52.0 1.0 O U:LYS110 4.8 52.8 1.0 CA U:ASN114 4.9 53.2 1.0 ND2 U:ASN114 4.9 61.9 1.0 N U:ARG111 5.0 52.0 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