Chlorine in PDB 8rhl: Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A)

All present enzymatic activity of Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A):
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A), PDB code: 8rhl was solved by M.G.Goetz, K.Godwin, R.Price, R.Dorn, G.Merrill-Steskal, H.Hansen, W.Klemmer, G.Produturi, M.Rocha, M.Palmer, L.Molacek, Z.Strater, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	135.21, 303.14, 143.23, 90, 113.09, 90
R / Rfree (%)	18.4 / 22.8

The structure of Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A) 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 Linear Biarylether Epoxyketone (Compound 15A) (pdb code 8rhl). 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 Linear Biarylether Epoxyketone (Compound 15A), PDB code: 8rhl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A)


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 Linear Biarylether Epoxyketone (Compound 15A) within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:67.8 occ:1.00 OH H:TYR69 2.9 63.6 1.0 NH1 G:ARG111 2.9 67.1 1.0 OD1 G:ASN114 3.3 63.0 1.0 CD G:ARG111 3.6 61.0 1.0 CB G:ASN114 3.6 63.1 1.0 CE2 H:TYR69 3.7 64.9 1.0 CZ H:TYR69 3.7 63.8 1.0 CG G:ASN114 3.9 64.2 1.0 CZ G:ARG111 4.0 64.9 1.0 NE G:ARG111 4.2 62.6 1.0 CA G:ARG111 4.6 61.9 1.0 O G:ARG111 4.6 66.1 1.0 CG G:ARG111 4.9 60.2 1.0 OD2 A:ASP87 5.0 85.7 1.0 CD2 H:TYR69 5.0 65.3 1.0

Chlorine binding site 2 out of 2 in the Yeast 20S Proteasome in Complex with A Linear Biarylether Epoxyketone (Compound 15A)


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 Linear Biarylether Epoxyketone (Compound 15A) within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:88.2 occ:1.00 OH V:TYR69 2.9 75.0 1.0 NH1 U:ARG111 2.9 76.7 1.0 OD1 U:ASN114 3.3 75.2 1.0 CB U:ASN114 3.5 76.0 1.0 CD U:ARG111 3.6 72.1 1.0 CZ V:TYR69 3.7 73.7 1.0 CG U:ASN114 3.7 77.9 1.0 CE2 V:TYR69 3.7 73.4 1.0 CZ U:ARG111 4.0 75.6 1.0 NE U:ARG111 4.3 73.2 1.0 CA U:ARG111 4.6 72.3 1.0 O U:ARG111 4.6 74.3 1.0 CA U:ASN114 4.9 75.7 1.0 CG U:ARG111 4.9 71.6 1.0 ND2 U:ASN114 4.9 78.7 1.0

M.G.Gotz, K.Godwin, R.Price, R.Dorn, G.Merrill-Steskal, W.Klemmer, H.Hansen, G.Produturi, M.Rocha, M.Palmer, L.Molacek, Z.Strater, M.Groll. Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome. Acs Med.Chem.Lett. V. 15 533 2024.
ISSN: ISSN 1948-5875
PubMed: 38628795
DOI: 10.1021/ACSMEDCHEMLETT.4C00017