Chlorine in PDB 5bou: Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand

All present enzymatic activity of Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand, PDB code: 5bou was solved by P.Beck, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	135.840, 301.000, 146.300, 90.00, 113.27, 90.00
R / Rfree (%)	19.2 / 21.4

The structure of Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand (pdb code 5bou). 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 in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand, PDB code: 5bou:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand


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 in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:43.1 occ:1.00 OH H:TYR69 2.9 40.2 1.0 NH1 G:ARG111 3.0 42.3 1.0 OD1 G:ASN114 3.1 40.3 1.0 CD G:ARG111 3.6 40.5 1.0 CB G:ASN114 3.7 35.5 1.0 CZ H:TYR69 3.8 39.8 1.0 CE2 H:TYR69 3.8 39.6 1.0 CG G:ASN114 3.8 37.0 1.0 CZ G:ARG111 4.0 42.1 1.0 NE G:ARG111 4.3 42.2 1.0 O H:HOH436 4.4 46.3 1.0 CA G:ARG111 4.7 37.3 1.0 O G:ARG111 4.8 37.6 1.0 CG G:ARG111 4.9 39.1 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand


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 in Complex with A BETA1 / BETA2 Specific Non- Peptidic Sulfonamide Ligand within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:44.6 occ:1.00 OH V:TYR69 2.9 48.2 1.0 OD1 U:ASN114 3.0 45.8 1.0 NH1 U:ARG111 3.1 47.3 1.0 CB U:ASN114 3.6 40.6 1.0 CE2 V:TYR69 3.7 48.5 1.0 CZ V:TYR69 3.7 47.7 1.0 CG U:ASN114 3.7 42.4 1.0 CD U:ARG111 3.8 43.6 1.0 CZ U:ARG111 4.2 46.5 1.0 NE U:ARG111 4.4 45.8 1.0 CA U:ARG111 4.7 40.9 1.0 O U:ARG111 4.9 39.5 1.0 ND2 U:ASN114 4.9 43.0 1.0 CD2 V:TYR69 5.0 48.9 1.0 CE1 V:TYR69 5.0 48.4 1.0

P.Beck, M.Reboud-Ravaux, M.Groll. Identification of A Beta 1/ Beta 2-Specific Sulfonamide Proteasome Ligand By Crystallographic Screening. Angew.Chem.Int.Ed.Engl. V. 54 11275 2015.
ISSN: ESSN 1521-3773
PubMed: 26242779
DOI: 10.1002/ANIE.201505054