Chlorine in PDB 5ahj: Yeast 20S Proteasome in Complex with Macyranone A

All present enzymatic activity of Yeast 20S Proteasome in Complex with Macyranone A:
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with Macyranone A, PDB code: 5ahj was solved by L.Etzbach, A.Plaza, C.Dubiella, M.Groll, M.Kaiser, R.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	133.670, 300.700, 143.990, 90.00, 112.52, 90.00
R / Rfree (%)	19.407 / 21.894

The structure of Yeast 20S Proteasome in Complex with Macyranone A also contains other interesting chemical elements:

Magnesium

(Mg)

7 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with Macyranone A (pdb code 5ahj). 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 Macyranone A, PDB code: 5ahj:
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 Macyranone A


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 Macyranone A within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl1244 b:47.5 occ:1.00 OH H:TYR69 3.0 48.8 1.0 NH1 G:ARG111 3.0 52.4 1.0 ND2 G:ASN114 3.2 51.3 1.0 CD G:ARG111 3.7 50.0 1.0 CE2 H:TYR69 3.7 48.3 1.0 CZ H:TYR69 3.8 48.0 1.0 CB G:ASN114 3.8 53.0 1.0 CG G:ASN114 4.0 52.3 1.0 CZ G:ARG111 4.1 51.3 1.0 NE G:ARG111 4.3 50.1 1.0 CA G:ARG111 4.7 51.0 1.0 O G:ARG111 4.8 53.8 1.0 CG G:ARG111 5.0 50.4 1.0

Chlorine binding site 2 out of 4 in the Yeast 20S Proteasome in Complex with Macyranone A


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 Macyranone A within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl1199 b:47.7 occ:1.00 NH2 N:ARG45 3.1 45.9 1.0 NE2 N:GLN53 3.2 44.0 1.0 NH1 N:ARG45 3.5 44.9 1.0 CG2 N:THR31 3.5 51.9 1.0 CZ N:ARG45 3.8 44.1 1.0 CB N:ALA49 4.1 45.8 1.0 C33 N:7IM1198 4.2 58.1 1.0 CD N:GLN53 4.3 42.0 1.0 OD1 H:ASP120 4.4 74.2 1.0 C32 N:7IM1198 4.5 57.2 1.0 O H:THR119 4.6 52.6 1.0 CG N:GLN53 4.6 42.2 1.0 OG1 N:THR20 4.7 45.9 1.0 CA N:ALA49 4.8 44.5 1.0 C31 N:7IM1198 4.8 57.5 1.0 CB a:TYR228 4.9 60.0 1.0 CB N:THR31 5.0 52.4 1.0

Chlorine binding site 3 out of 4 in the Yeast 20S Proteasome in Complex with Macyranone A


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 Macyranone A within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl1243 b:46.2 occ:1.00 OH V:TYR69 3.0 48.5 1.0 NH1 U:ARG111 3.0 52.8 1.0 ND2 U:ASN114 3.2 57.1 1.0 CD U:ARG111 3.6 52.1 1.0 CB U:ASN114 3.7 54.9 1.0 CE2 V:TYR69 3.8 54.5 1.0 CZ V:TYR69 3.8 53.1 1.0 CG U:ASN114 3.9 56.5 1.0 CZ U:ARG111 4.1 53.2 1.0 NE U:ARG111 4.3 53.5 1.0 O U:HOH2010 4.6 31.0 1.0 CA U:ARG111 4.6 52.1 1.0 O U:ARG111 4.7 52.9 1.0 CG U:ARG111 4.9 51.8 1.0

Chlorine binding site 4 out of 4 in the Yeast 20S Proteasome in Complex with Macyranone A


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 Macyranone A within 5.0Å range: probe atom residue distance (Å) B Occ b:Cl1198 b:56.6 occ:1.00 NH2 b:ARG45 3.0 40.4 1.0 NE2 b:GLN53 3.2 40.8 1.0 NH1 b:ARG45 3.4 42.2 1.0 CG2 b:THR31 3.5 47.1 1.0 CZ b:ARG45 3.6 41.1 1.0 CB b:ALA49 4.2 42.7 1.0 CD b:GLN53 4.3 38.5 1.0 C33 b:7IM1197 4.4 61.1 1.0 C32 b:7IM1197 4.5 61.0 1.0 CG b:GLN53 4.5 39.3 1.0 OD1 V:ASP120 4.5 67.0 1.0 O V:THR119 4.6 49.0 1.0 CA b:ALA49 4.8 43.1 1.0 CB M:TYR228 4.8 69.8 1.0 OG1 b:THR20 4.9 39.8 1.0 O b:ASP32 4.9 50.0 1.0 CD2 M:TYR228 4.9 64.7 1.0 C31 b:7IM1197 4.9 60.8 1.0 NE b:ARG45 5.0 42.4 1.0

L.Etzbach, A.Plaza, C.Dubiella, M.Groll, M.Kaiser, R.Mueller. Macyranones: Structure, Biosynthesis and Binding Mode of An Antiparacsitic Epoxyketone That Targets the 20S Proteasome To Be Published.