Chlorine in PDB 5l55: Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18

All present enzymatic activity of Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18, PDB code: 5l55 was solved by M.Groll, E.M.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	134.570, 300.440, 144.050, 90.00, 112.83, 90.00
R / Rfree (%)	19.5 / 22.5

The structure of Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18 also contains other interesting chemical elements:

Magnesium

(Mg)

11 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18 (pdb code 5l55). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18, PDB code: 5l55:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18


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 Epoxyketone Inhibitor 18 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:39.8 occ:1.00 OH H:TYR69 2.9 49.4 1.0 NH1 G:ARG111 3.0 39.8 1.0 OD1 G:ASN114 3.3 48.9 1.0 CB G:ASN114 3.7 43.7 1.0 CZ H:TYR69 3.7 47.1 1.0 CE2 H:TYR69 3.8 48.4 1.0 CD G:ARG111 3.8 39.9 1.0 CG G:ASN114 3.8 44.2 1.0 CZ G:ARG111 4.1 41.2 1.0 NE G:ARG111 4.4 41.0 1.0 CA G:ARG111 4.8 42.4 1.0 O G:ARG111 4.9 46.7 1.0 ND2 G:ASN114 4.9 43.3 1.0

Chlorine binding site 2 out of 3 in the Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18


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 Epoxyketone Inhibitor 18 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:49.9 occ:1.00 OH V:TYR69 2.9 51.2 1.0 NH1 U:ARG111 3.1 49.3 1.0 OD1 U:ASN114 3.1 57.8 1.0 CB U:ASN114 3.6 48.6 1.0 CG U:ASN114 3.7 51.6 1.0 CD U:ARG111 3.7 48.1 1.0 CE2 V:TYR69 3.7 52.2 1.0 CZ V:TYR69 3.7 53.6 1.0 CZ U:ARG111 4.2 49.9 1.0 NE U:ARG111 4.4 50.1 1.0 CA U:ARG111 4.6 48.4 1.0 O U:ARG111 4.8 49.7 1.0 ND2 U:ASN114 4.8 49.9 1.0 CG U:ARG111 4.9 47.5 1.0 OD2 O:ASP87 4.9 58.0 1.0 CD2 V:TYR69 5.0 52.1 1.0

Chlorine binding site 3 out of 3 in the Yeast 20S Proteasome in Complex with Epoxyketone Inhibitor 18


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 Epoxyketone Inhibitor 18 within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl201 b:50.7 occ:1.00 N b:SER129 3.3 43.1 1.0 CB b:THR1 3.6 33.0 1.0 CA b:GLY128 3.7 43.7 1.0 N b:THR1 3.8 34.5 1.0 OG1 b:THR1 4.0 35.5 1.0 OG b:SER129 4.0 50.2 1.0 C b:GLY128 4.0 42.6 1.0 CB b:SER129 4.0 48.2 1.0 N b:GLY47 4.1 42.4 1.0 CA b:SER129 4.2 45.6 1.0 CA b:THR1 4.2 34.1 1.0 O b:THR1 4.3 39.3 1.0 CB b:SER46 4.4 43.7 1.0 C b:THR1 4.7 36.0 1.0 CA b:GLY47 4.7 41.7 1.0 CG2 b:THR1 4.8 31.6 1.0 CA b:SER46 4.9 41.3 1.0 C b:SER46 4.9 41.3 1.0 OG b:SER46 4.9 43.8 1.0 N b:GLY128 5.0 43.5 1.0

E.M.Huber, W.Heinemeyer, G.De Bruin, H.S.Overkleeft, M.Groll. A Humanized Yeast Proteasome Identifies Unique Binding Modes of Inhibitors For the Immunosubunit Beta 5I. Embo J. V. 35 2602 2016.
ISSN: ESSN 1460-2075
PubMed: 27789522
DOI: 10.15252/EMBJ.201695222