Chlorine in PDB 5d0x: Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib

All present enzymatic activity of Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib:
3.4.25.1;

The structure of Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib, PDB code: 5d0x 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 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.810, 300.230, 145.290, 90.00, 113.10, 90.00
R / Rfree (%)	20.4 / 22.4

The structure of Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib (pdb code 5d0x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib, PDB code: 5d0x:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib


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 BETA5-T1S Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:45.8 occ:1.00 OH H:TYR69 2.8 44.5 1.0 NH1 G:ARG111 3.0 41.5 1.0 OD1 G:ASN114 3.2 45.7 1.0 CD G:ARG111 3.6 41.7 1.0 CB G:ASN114 3.7 40.6 1.0 CZ H:TYR69 3.7 42.6 1.0 CE2 H:TYR69 3.7 42.2 1.0 CG G:ASN114 3.8 42.6 1.0 CZ G:ARG111 4.0 41.3 1.0 NE G:ARG111 4.2 42.0 1.0 CA G:ARG111 4.6 41.3 1.0 O G:ARG111 4.7 42.6 1.0 CG G:ARG111 4.9 41.6 1.0 O A:HOH320 5.0 43.5 1.0 CE1 H:TYR69 5.0 42.7 1.0

Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib


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 BETA5-T1S Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:30.0 occ:1.00 NH2 N:ARG45 2.8 40.0 1.0 O H:HOH404 3.0 47.2 1.0 NE2 N:GLN53 3.2 35.3 1.0 NH1 N:ARG45 3.2 40.4 1.0 CZ N:ARG45 3.4 39.6 1.0 CG2 N:THR31 3.7 44.7 1.0 C25 N:BO2201 3.9 33.0 1.0 CD N:GLN53 4.3 34.4 1.0 CB N:ALA49 4.3 36.0 1.0 OD1 H:ASP120 4.3 70.6 1.0 C24 N:BO2201 4.4 33.7 1.0 CG N:GLN53 4.5 33.7 1.0 O H:THR119 4.6 44.6 1.0 O N:ASP32 4.7 44.2 1.0 CB a:TYR228 4.7 42.9 1.0 NE N:ARG45 4.7 39.0 1.0 C23 N:BO2201 4.8 33.5 1.0 CA N:ALA49 4.8 36.3 1.0 CD2 a:TYR228 4.9 39.1 1.0 O N:ALA49 5.0 35.0 1.0

Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:43.8 occ:1.00 NH1 U:ARG111 3.0 49.4 1.0 OH V:TYR69 3.0 49.8 1.0 OD1 U:ASN114 3.3 49.7 1.0 CB U:ASN114 3.7 43.4 1.0 CD U:ARG111 3.7 45.0 1.0 CE2 V:TYR69 3.8 48.5 1.0 CG U:ASN114 3.8 46.6 1.0 CZ V:TYR69 3.8 49.2 1.0 CZ U:ARG111 4.1 48.5 1.0 NE U:ARG111 4.3 47.9 1.0 CA U:ARG111 4.8 42.4 1.0 O U:ARG111 4.8 45.1 1.0 OD2 O:ASP87 5.0 58.6 1.0

Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Yeast 20S Proteasome BETA5-T1S Mutant in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:30.0 occ:1.00 NH2 b:ARG45 2.9 39.4 1.0 NE2 b:GLN53 3.1 37.8 1.0 NH1 b:ARG45 3.3 43.2 1.0 CZ b:ARG45 3.5 40.9 1.0 CG2 b:THR31 3.7 45.8 1.0 C25 b:BO2201 4.1 39.1 1.0 CD b:GLN53 4.2 37.1 1.0 OD1 V:ASP120 4.2 69.5 1.0 CB b:ALA49 4.3 38.9 1.0 CG b:GLN53 4.4 36.4 1.0 C24 b:BO2201 4.5 38.7 1.0 O V:THR119 4.5 43.6 1.0 CB M:TYR228 4.6 49.6 1.0 O b:ASP32 4.7 47.5 1.0 CA b:ALA49 4.8 39.1 1.0 NE b:ARG45 4.9 40.9 1.0 C23 b:BO2201 4.9 38.9 1.0 CD2 M:TYR228 4.9 44.8 1.0 O b:ALA49 4.9 39.6 1.0

E.M.Huber, W.Heinemeyer, X.Li, C.S.Arendt, M.Hochstrasser, M.Groll. A Unified Mechanism For Proteolysis and Autocatalytic Activation in the 20S Proteasome. Nat Commun V. 7 10900 2016.
ISSN: ESSN 2041-1723
PubMed: 26964885
DOI: 10.1038/NCOMMS10900