Chlorine in PDB 8bw1: Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL)

All present enzymatic activity of Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL):
3.4.25.1;

The structure of Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL), PDB code: 8bw1 was solved by K.A.J.Bozhueyuek, L.Praeve, C.Kegler, S.Kaiser, Y.Shi, W.Kuttenlochner, L.Schenk, M.Groll, G.K.A.Hochberg, H.B.Bode, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	134.97, 300.87, 143.98, 90, 112.78, 90
R / Rfree (%)	17.5 / 21.2

The structure of Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL) also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL) (pdb code 8bw1). 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 An Engineered Fellutamide Derivative (C14QAL), PDB code: 8bw1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL)


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 An Engineered Fellutamide Derivative (C14QAL) within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:61.8 occ:1.00 OH H:TYR69 3.0 70.3 1.0 NH1 G:ARG111 3.0 70.5 1.0 OD1 G:ASN114 3.4 70.1 1.0 CB G:ASN114 3.7 69.6 1.0 CE2 H:TYR69 3.8 72.3 1.0 CZ H:TYR69 3.8 70.9 1.0 CG G:ASN114 3.9 69.9 1.0 CD G:ARG111 3.9 67.4 1.0 CZ G:ARG111 4.1 69.8 1.0 NE G:ARG111 4.5 68.2 1.0 O G:ARG111 4.9 69.8 1.0 OD2 A:ASP87 4.9 85.6 1.0 CA G:ARG111 5.0 67.8 1.0

Chlorine binding site 2 out of 3 in the Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL)


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 An Engineered Fellutamide Derivative (C14QAL) within 5.0Å range: probe atom residue distance (Å) B Occ N:Cl202 b:100.2 occ:1.00 NH2 N:ARG45 3.0 77.2 1.0 NE2 N:GLN53 3.4 73.7 1.0 CB N:ALA49 3.6 70.0 1.0 CG2 N:THR31 3.7 76.3 1.0 NH1 N:ARG45 3.8 78.2 1.0 CZ N:ARG45 3.8 76.3 1.0 OG1 N:THR20 4.4 80.8 1.0 CD N:GLN53 4.4 73.1 1.0 CA N:ALA49 4.5 69.9 1.0 CG N:GLN53 4.6 72.0 1.0 O H:THR119 4.7 81.9 1.0 OD1 H:ASP120 4.8 111.8 1.0

Chlorine binding site 3 out of 3 in the Yeast 20S Proteasome in Complex with An Engineered Fellutamide Derivative (C14QAL)


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 An Engineered Fellutamide Derivative (C14QAL) within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:70.8 occ:1.00 OH V:TYR69 2.8 78.0 1.0 NH1 U:ARG111 3.1 78.1 1.0 OD1 U:ASN114 3.4 86.3 1.0 CE2 V:TYR69 3.6 76.3 1.0 CZ V:TYR69 3.6 77.2 1.0 CD U:ARG111 3.7 75.5 1.0 CB U:ASN114 3.8 82.9 1.0 CG U:ASN114 3.9 84.8 1.0 CZ U:ARG111 4.1 76.5 1.0 NE U:ARG111 4.3 76.1 1.0 CA U:ARG111 4.7 76.8 1.0 CD2 V:TYR69 4.8 77.0 1.0 CE1 V:TYR69 4.9 77.2 1.0 O U:ARG111 4.9 78.3 1.0 OD2 O:ASP87 4.9 98.5 1.0

K.A.J.Bozhueyuek, L.Praeve, C.Kegler, S.Kaiser, Y.Shi, W.Kuttenlochner, L.Schenk, M.Groll, G.K.A.Hochberg, H.B.Bode. Evolutionary Inspired Engineering of Megasynthetases To Be Published.