Chlorine in PDB 4y84: Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep

All present enzymatic activity of Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep, PDB code: 4y84 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 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	136.950, 299.900, 145.790, 90.00, 113.00, 90.00
R / Rfree (%)	18.5 / 20.3

The structure of Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep (pdb code 4y84). 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 N3-A(4,4-F2P)Nll-Ep, PDB code: 4y84:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep


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 N3-A(4,4-F2P)Nll-Ep within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl202 b:30.0 occ:1.00 NH2 N:ARG45 2.9 45.5 1.0 NH1 N:ARG45 3.0 43.6 1.0 NE2 N:GLN53 3.1 49.0 1.0 CZ N:ARG45 3.4 43.5 1.0 CG2 N:THR31 3.7 47.0 1.0 C27 g:05W6 4.1 52.0 1.0 C28 g:05W6 4.2 57.8 1.0 CD N:GLN53 4.2 44.7 1.0 CB N:ALA49 4.2 37.1 1.0 CG N:GLN53 4.3 41.1 1.0 C26 g:05W6 4.7 55.2 1.0 CA N:ALA49 4.7 41.5 1.0 NE N:ARG45 4.7 40.1 1.0 O H:THR119 4.8 48.8 1.0 OD1 H:ASP120 4.8 61.6 1.0 CB a:TYR228 4.8 47.0 1.0 O N:ASP32 4.8 48.7 1.0 O N:ALA49 4.8 44.9 1.0 CD2 a:TYR228 4.9 43.5 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with N3-A(4,4-F2P)Nll-Ep


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 N3-A(4,4-F2P)Nll-Ep within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl201 b:30.0 occ:1.00 NE2 b:GLN53 3.0 48.5 1.0 NH2 b:ARG45 3.0 47.1 1.0 NH1 b:ARG45 3.1 44.6 1.0 CZ b:ARG45 3.5 45.7 1.0 CG2 b:THR31 3.8 45.2 1.0 CD b:GLN53 4.0 46.5 1.0 CB b:ALA49 4.1 48.6 1.0 CG b:GLN53 4.2 42.8 1.0 C27 j:05W6 4.4 60.2 1.0 O V:THR119 4.6 48.2 1.0 C28 j:05W6 4.6 64.9 1.0 OD1 V:ASP120 4.6 66.1 1.0 CB M:TYR228 4.7 52.3 1.0 CA b:ALA49 4.7 49.9 1.0 O b:ALA49 4.8 55.0 1.0 NE b:ARG45 4.8 44.9 1.0 CD2 M:TYR228 4.9 50.2 1.0 CG M:TYR228 5.0 49.5 1.0 O b:ASP32 5.0 51.6 1.0

E.M.Huber, G.De Bruin, W.Heinemeyer, G.Paniagua Soriano, H.S.Overkleeft, M.Groll. Systematic Analyses of Substrate Preferences of 20S Proteasomes Using Peptidic Epoxyketone Inhibitors. J.Am.Chem.Soc. V. 137 7835 2015.
ISSN: ESSN 1520-5126
PubMed: 26020686
DOI: 10.1021/JACS.5B03688