Chlorine in PDB 4z1l: Yeast 20S Proteasome in Complex with Belactosin C Derivative 3

All present enzymatic activity of Yeast 20S Proteasome in Complex with Belactosin C Derivative 3:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Belactosin C Derivative 3, PDB code: 4z1l 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 (°)	136.085, 301.299, 144.582, 90.00, 113.33, 90.00
R / Rfree (%)	20.4 / 22.9

The structure of Yeast 20S Proteasome in Complex with Belactosin C Derivative 3 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Belactosin C Derivative 3 (pdb code 4z1l). 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 in Complex with Belactosin C Derivative 3, PDB code: 4z1l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Yeast 20S Proteasome in Complex with Belactosin C Derivative 3


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 Belactosin C Derivative 3 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:44.9 occ:1.00 OH H:TYR69 2.9 39.8 1.0 NH1 G:ARG111 3.1 45.4 1.0 OD1 G:ASN114 3.3 41.7 1.0 CE2 H:TYR69 3.7 37.7 1.0 CZ H:TYR69 3.7 38.4 1.0 CD G:ARG111 3.7 42.7 1.0 CB G:ASN114 3.9 38.9 1.0 CG G:ASN114 4.0 40.2 1.0 CZ G:ARG111 4.1 45.0 1.0 NE G:ARG111 4.3 43.6 1.0 CA G:ARG111 4.8 40.4 1.0 CD2 H:TYR69 4.9 37.5 1.0 CE1 H:TYR69 5.0 38.4 1.0

Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome in Complex with Belactosin C Derivative 3


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 Belactosin C Derivative 3 within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl203 b:52.9 occ:1.00 NH2 N:ARG45 3.1 40.6 1.0 NH1 N:ARG45 3.2 42.1 1.0 NE2 N:GLN53 3.3 36.9 1.0 CZ N:ARG45 3.6 41.5 1.0 CB N:ALA49 3.8 36.5 1.0 CG2 N:THR31 3.9 48.8 1.0 C14 N:4KF201 4.2 37.5 1.0 CD N:GLN53 4.4 36.3 1.0 CA N:ALA49 4.5 37.3 1.0 C16 N:4KF201 4.5 33.2 1.0 CG N:GLN53 4.6 36.0 1.0 OD1 H:ASP120 4.6 69.2 1.0 C15 N:4KF201 4.8 34.4 1.0 O H:THR119 4.9 40.5 1.0 OG1 N:THR20 4.9 46.2 1.0 NE N:ARG45 5.0 42.9 1.0 O N:ALA49 5.0 39.5 1.0

Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome in Complex with Belactosin C Derivative 3


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 in Complex with Belactosin C Derivative 3 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:47.4 occ:1.00 OH V:TYR69 2.9 43.6 1.0 OD1 U:ASN114 3.1 48.4 1.0 NH1 U:ARG111 3.2 47.3 1.0 CE2 V:TYR69 3.6 42.5 1.0 CZ V:TYR69 3.7 43.5 1.0 CB U:ASN114 3.7 40.4 1.0 CG U:ASN114 3.8 43.2 1.0 CD U:ARG111 3.8 43.2 1.0 CZ U:ARG111 4.2 46.6 1.0 NE U:ARG111 4.4 45.7 1.0 CA U:ARG111 4.8 40.5 1.0 CD2 V:TYR69 4.9 41.6 1.0 O U:ARG111 4.9 38.1 1.0 OD2 O:ASP87 5.0 49.7 1.0 CE1 V:TYR69 5.0 44.4 1.0

Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome in Complex with Belactosin C Derivative 3


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 in Complex with Belactosin C Derivative 3 within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl202 b:52.4 occ:1.00 NH2 b:ARG45 3.0 40.7 1.0 NE2 b:GLN53 3.2 39.7 1.0 NH1 b:ARG45 3.3 40.6 1.0 CZ b:ARG45 3.6 40.9 1.0 CG2 b:THR31 3.8 47.5 1.0 CB b:ALA49 4.0 38.7 1.0 CD b:GLN53 4.3 39.3 1.0 C14 b:4KF201 4.5 40.6 1.0 OD1 V:ASP120 4.5 65.9 1.0 CG b:GLN53 4.5 38.8 1.0 O V:THR119 4.7 40.7 1.0 CA b:ALA49 4.7 39.7 1.0 O b:ASP32 4.8 48.6 1.0 C15 b:4KF201 4.9 38.2 1.0 C16 b:4KF201 4.9 37.1 1.0 NE b:ARG45 4.9 41.8 1.0 CB M:TYR228 5.0 75.6 1.0 OG1 b:THR20 5.0 47.5 1.0

M.Groll, V.S.Korotkov, E.M.Huber, A.De Meijere, A.Ludwig. A Minimal Beta-Lactone Fragment For Selective Beta 5C or Beta 5I Proteasome Inhibitors. Angew.Chem.Int.Ed.Engl. 2015.
ISSN: ESSN 1521-3773
PubMed: 25973989
DOI: 10.1002/ANIE.201502931