Chlorine in PDB 6huu: Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 29

All present enzymatic activity of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 29:
3.4.25.1;

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 29, PDB code: 6huu 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 (°)	134.670, 299.610, 143.620, 90.00, 112.36, 90.00
R / Rfree (%)	19.4 / 22.1

The structure of Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 29 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 29 (pdb code 6huu). 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 29, PDB code: 6huu:
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 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:81.7 occ:1.00 NH1 G:ARG111 3.3 57.4 1.0 CD G:ARG111 3.3 58.6 1.0 OD1 G:ASN114 3.5 59.6 1.0 CB G:ASN114 3.8 57.2 1.0 CG G:ASN114 4.0 59.3 1.0 CA G:ARG111 4.1 58.8 1.0 NE G:ARG111 4.1 57.5 1.0 CZ G:ARG111 4.1 57.5 1.0 CB G:ARG111 4.5 58.8 1.0 CG G:ARG111 4.5 58.4 1.0 O G:ARG111 4.5 60.7 1.0 C G:ARG111 4.8 58.6 1.0 N G:ARG111 5.0 58.9 1.0 O G:LYS110 5.0 57.3 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome with Human BETA2C (S171G) in Complex with 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:88.5 occ:1.00 NH1 U:ARG111 3.2 57.7 1.0 CD U:ARG111 3.4 58.1 1.0 OD1 U:ASN114 3.5 61.8 1.0 CB U:ASN114 3.7 58.0 1.0 CG U:ASN114 3.9 62.0 1.0 CZ U:ARG111 4.1 58.5 1.0 NE U:ARG111 4.2 58.0 1.0 CA U:ARG111 4.3 55.7 1.0 O U:ARG111 4.6 52.7 1.0 CG U:ARG111 4.6 57.5 1.0 CB U:ARG111 4.7 56.6 1.0 C U:ARG111 4.9 55.3 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