Chlorine in PDB 5jhr: Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27

All present enzymatic activity of Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27, PDB code: 5jhr 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	135.290, 300.810, 144.540, 90.00, 112.95, 90.00
R / Rfree (%)	18.1 / 20.6

The structure of Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27 (pdb code 5jhr). 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 the Peptidic Epoxyketone Inhibitor 27, PDB code: 5jhr:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27


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 the Peptidic Epoxyketone Inhibitor 27 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:42.2 occ:1.00 OH H:TYR69 2.8 48.9 1.0 NH1 G:ARG111 3.1 41.9 1.0 OD1 G:ASN114 3.1 48.3 1.0 CB G:ASN114 3.6 46.3 1.0 CD G:ARG111 3.7 42.5 1.0 CZ H:TYR69 3.7 48.8 1.0 CG G:ASN114 3.7 46.2 1.0 CE2 H:TYR69 3.8 49.1 1.0 CZ G:ARG111 4.1 43.0 1.0 NE G:ARG111 4.4 43.0 1.0 CA G:ARG111 4.7 43.1 1.0 O G:ARG111 4.8 45.4 1.0 ND2 G:ASN114 4.9 46.3 1.0 CE1 H:TYR69 5.0 48.6 1.0

Chlorine binding site 2 out of 3 in the Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27


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 the Peptidic Epoxyketone Inhibitor 27 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:48.5 occ:1.00 OH V:TYR69 2.8 53.9 1.0 OD1 U:ASN114 3.0 56.4 1.0 NH1 U:ARG111 3.2 50.1 1.0 CB U:ASN114 3.6 50.4 1.0 CG U:ASN114 3.7 52.1 1.0 CD U:ARG111 3.7 48.0 1.0 CZ V:TYR69 3.7 55.8 1.0 CE2 V:TYR69 3.7 55.2 1.0 CZ U:ARG111 4.2 50.8 1.0 NE U:ARG111 4.3 50.0 1.0 CA U:ARG111 4.6 48.5 1.0 O U:ARG111 4.8 49.2 1.0 ND2 U:ASN114 4.9 51.2 1.0 CG U:ARG111 4.9 47.8 1.0 CE1 V:TYR69 5.0 56.7 1.0

Chlorine binding site 3 out of 3 in the Yeast 20S Proteasome in Complex with the Peptidic Epoxyketone Inhibitor 27


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 the Peptidic Epoxyketone Inhibitor 27 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl302 b:30.0 occ:1.00 N U:CYS65 3.5 53.9 1.0 NZ U:LYS89 3.7 56.5 1.0 CA U:PHE64 3.9 51.5 1.0 C U:PHE64 4.2 52.8 1.0 CD1 U:PHE64 4.3 49.6 1.0 CB U:PHE64 4.4 50.5 1.0 CB U:CYS65 4.4 58.6 1.0 CA U:CYS65 4.4 56.4 1.0 CE U:LYS89 4.4 54.1 1.0 O U:CYS65 4.5 62.1 1.0 O U:ILE63 4.6 54.2 1.0 O b:SER68 4.7 65.8 1.0 CG U:PHE64 4.8 49.6 1.0 SG U:CYS65 4.8 63.0 1.0 C U:CYS65 4.8 57.6 1.0

B.T.Xin, G.De Bruin, E.M.Huber, A.Besse, B.I.Florea, D.V.Filippov, G.A.Van Der Marel, A.F.Kisselev, M.Van Der Stelt, C.Driessen, M.Groll, H.S.Overkleeft. Structure-Based Design of Beta 5C Selective Inhibitors of Human Constitutive Proteasomes. J.Med.Chem. V. 59 7177 2016.
ISSN: ISSN 0022-2623
PubMed: 27438186
DOI: 10.1021/ACS.JMEDCHEM.6B00705