Chlorine in PDB 4qxj: Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914

All present enzymatic activity of Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914:
3.4.25.1;

The structure of Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qxj was solved by E.M.Huber, W.Heinemeyer, M.Groll, 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 (°)	137.490, 299.730, 145.610, 90.00, 113.16, 90.00
R / Rfree (%)	18.8 / 22.2

The structure of Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 also contains other interesting chemical elements:

Magnesium

(Mg)

6 atoms

The binding sites of Chlorine atom in the Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 (pdb code 4qxj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qxj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:48.8 occ:1.00 OH H:TYR69 2.9 45.5 1.0 NH1 G:ARG111 3.0 46.1 1.0 OD1 G:ASN114 3.3 57.9 1.0 CD G:ARG111 3.6 46.6 1.0 CZ H:TYR69 3.7 48.0 1.0 CB G:ASN114 3.7 49.0 1.0 CE2 H:TYR69 3.8 48.4 1.0 CG G:ASN114 3.9 50.9 1.0 CZ G:ARG111 4.0 46.6 1.0 NE G:ARG111 4.2 47.6 1.0 CA G:ARG111 4.7 47.2 1.0 O G:ARG111 4.8 47.1 1.0 CG G:ARG111 4.9 46.2 1.0

Chlorine binding site 2 out of 2 in the Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ycp BETA5-M45A Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:47.7 occ:1.00 OH V:TYR69 3.0 53.5 1.0 NH1 U:ARG111 3.0 52.2 1.0 OD1 U:ASN114 3.2 56.2 1.0 CB U:ASN114 3.6 49.6 1.0 CD U:ARG111 3.7 50.0 1.0 CG U:ASN114 3.8 52.1 1.0 CZ V:TYR69 3.8 54.2 1.0 CE2 V:TYR69 3.8 52.8 1.0 CZ U:ARG111 4.1 53.3 1.0 NE U:ARG111 4.3 53.2 1.0 CA U:ARG111 4.7 50.2 1.0 O U:ARG111 4.8 52.4 1.0 ND2 U:ASN114 4.9 51.5 1.0

E.M.Huber, W.Heinemeyer, M.Groll. Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and Onx 0914. Structure 2015.
ISSN: ISSN 0969-2126
PubMed: 25599643
DOI: 10.1016/J.STR.2014.11.019