Chlorine in PDB 7q0y: Crystal Structure of Ctx-M-14 in Complex with Bortezomib

All present enzymatic activity of Crystal Structure of Ctx-M-14 in Complex with Bortezomib:
3.5.2.6;

The structure of Crystal Structure of Ctx-M-14 in Complex with Bortezomib, PDB code: 7q0y was solved by N.Werner, M.Perbandt, W.Hinrichs, A.Prester, H.Rohde, M.Aepfelbacher, C.Betzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.12 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.303, 62.331, 86.244, 90, 90, 90
R / Rfree (%)	12.8 / 14.4

The binding sites of Chlorine atom in the Crystal Structure of Ctx-M-14 in Complex with Bortezomib (pdb code 7q0y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Ctx-M-14 in Complex with Bortezomib, PDB code: 7q0y:

Chlorine binding site 1 out of 1 in the Crystal Structure of Ctx-M-14 in Complex with Bortezomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ctx-M-14 in Complex with Bortezomib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:14.0 occ:1.00 HG1 A:THR235 2.2 9.8 1.0 HG A:SER130 2.3 9.5 1.0 H222 A:BO2301 2.9 21.1 1.0 O A:HOH571 2.9 28.5 1.0 HA2 A:GLY236 3.0 9.1 1.0 OG1 A:THR235 3.0 8.2 1.0 OG A:SER130 3.1 7.9 1.0 HZ3 A:LYS234 3.1 9.7 1.0 H253 A:BO2301 3.2 22.2 1.0 HB2 A:SER70 3.3 9.7 1.0 HZ1 A:LYS234 3.4 9.7 1.0 O A:HOH803 3.4 44.3 1.0 HB2 A:SER130 3.4 9.2 1.0 O A:THR235 3.5 7.5 1.0 NZ A:LYS234 3.5 8.1 1.0 HZ2 A:LYS234 3.5 9.7 1.0 CB A:SER130 3.6 7.7 1.0 H27 A:BO2301 3.6 11.7 1.0 C A:THR235 3.6 7.3 1.0 HB A:THR235 3.7 9.3 1.0 HB3 A:SER130 3.7 9.2 1.0 CA A:GLY236 3.7 7.5 1.0 C22 A:BO2301 3.8 17.6 1.0 CB A:THR235 3.8 7.8 1.0 H221 A:BO2301 3.8 21.1 1.0 N A:GLY236 3.8 7.7 1.0 HB3 A:SER70 3.9 9.7 1.0 HG1 A:THR216 3.9 10.3 1.0 CB A:SER70 3.9 8.1 1.0 H252 A:BO2301 4.0 22.2 1.0 C25 A:BO2301 4.0 18.5 1.0 H A:SER237 4.1 10.3 1.0 OG A:SER70 4.3 9.9 1.0 CA A:THR235 4.3 6.6 1.0 C A:GLY236 4.3 7.5 1.0 H A:GLY236 4.4 9.2 1.0 N A:SER237 4.4 8.6 1.0 C23 A:BO2301 4.5 18.4 1.0 HG21 A:THR216 4.5 11.6 1.0 O27 A:BO2301 4.5 9.7 1.0 HA3 A:GLY236 4.5 9.1 1.0 HB A:THR216 4.6 10.6 1.0 OG A:SER237 4.6 20.9 1.0 H A:THR235 4.6 8.0 1.0 O A:HOH736 4.6 17.9 1.0 O A:HOH508 4.7 14.5 1.0 OG1 A:THR216 4.7 8.6 1.0 HZ1 A:LYS73 4.7 12.9 1.0 H23 A:BO2301 4.8 22.1 1.0 B26 A:BO2301 4.8 10.5 1.0 HG A:SER237 4.8 25.1 1.0 N A:THR235 4.9 6.7 1.0 C21 A:BO2301 4.9 15.0 1.0 H251 A:BO2301 4.9 22.2 1.0 CE A:LYS234 5.0 8.0 1.0 O A:HOH556 5.0 21.2 1.0

M.Perbandt, N.Werner, A.Prester, H.Rohde, M.Aepfelbacher, W.Hinrichs, C.Betzel. Structural Basis to Repurpose Boron-Based Proteasome Inhibitors Bortezomib and Ixazomib As Beta-Lactamase Inhibitors. Sci Rep V. 12 5510 2022.
ISSN: ESSN 2045-2322
PubMed: 35365689
DOI: 10.1038/S41598-022-09392-6