Chlorine in PDB 4qz6: Ycp BETA5-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914

All present enzymatic activity of Ycp BETA5-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914:
3.4.25.1;

The structure of Ycp BETA5-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qz6 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 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	135.760, 300.170, 144.960, 90.00, 112.96, 90.00
R / Rfree (%)	17.4 / 20.4

The structure of Ycp BETA5-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Ycp BETA5-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 (pdb code 4qz6). 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-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qz6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ycp BETA5-A49T-A50V Double 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-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl302 b:48.4 occ:1.00 OH H:TYR69 2.8 43.2 1.0 NH1 G:ARG111 3.0 46.1 1.0 OD1 G:ASN114 3.2 54.2 1.0 CD G:ARG111 3.5 46.4 1.0 CB G:ASN114 3.6 48.3 1.0 CZ H:TYR69 3.6 47.3 1.0 CE2 H:TYR69 3.7 47.7 1.0 CG G:ASN114 3.8 49.0 1.0 CZ G:ARG111 4.0 47.5 1.0 NE G:ARG111 4.2 48.3 1.0 CA G:ARG111 4.6 47.9 1.0 O G:ARG111 4.7 51.2 1.0 CG G:ARG111 4.8 46.0 1.0 CE1 H:TYR69 4.9 48.8 1.0 ND2 G:ASN114 4.9 47.0 1.0 CB G:ARG111 5.0 46.9 1.0 CD2 H:TYR69 5.0 48.1 1.0

Chlorine binding site 2 out of 2 in the Ycp BETA5-A49T-A50V Double 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-A49T-A50V Double Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:47.0 occ:1.00 NH1 U:ARG111 3.0 50.3 1.0 OH V:TYR69 3.0 48.1 1.0 OD1 U:ASN114 3.3 57.8 1.0 CB U:ASN114 3.6 49.2 1.0 CD U:ARG111 3.7 46.1 1.0 CG U:ASN114 3.7 52.4 1.0 CE2 V:TYR69 3.8 52.5 1.0 CZ V:TYR69 3.8 50.9 1.0 CZ U:ARG111 4.0 49.6 1.0 NE U:ARG111 4.3 49.0 1.0 CA U:ARG111 4.8 45.6 1.0 O U:ARG111 4.8 46.4 1.0 ND2 U:ASN114 4.9 51.2 1.0 OD2 O:ASP87 5.0 67.7 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