Chlorine in PDB 7q11: Crystal Structure of Ctx-M-14 in Complex with Ixazomib

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

The structure of Crystal Structure of Ctx-M-14 in Complex with Ixazomib, PDB code: 7q11 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)	43.59 / 1.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.485, 62.372, 87.187, 90, 90, 90
R / Rfree (%)	13.1 / 14.3

The binding sites of Chlorine atom in the Crystal Structure of Ctx-M-14 in Complex with Ixazomib (pdb code 7q11). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ctx-M-14 in Complex with Ixazomib, PDB code: 7q11:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ctx-M-14 in Complex with Ixazomib


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 Ixazomib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:12.8 occ:1.00 CL3 A:6V8305 0.0 12.8 1.0 C3 A:6V8305 1.7 9.5 1.0 C4 A:6V8305 2.7 12.2 1.0 C2 A:6V8305 2.7 10.9 1.0 H2 A:6V8305 2.8 14.6 1.0 HB2 A:ASN170 2.9 9.1 1.0 HA A:THR171 3.0 7.9 1.0 C7 A:6V8305 3.1 10.4 1.0 O8 A:6V8305 3.1 13.1 1.0 HG22 A:THR171 3.3 9.3 1.0 C A:ASN170 3.4 6.9 1.0 N A:THR171 3.5 6.2 1.0 O A:ASN170 3.5 7.1 1.0 HG23 A:THR171 3.6 9.3 1.0 CB A:ASN170 3.7 7.6 1.0 CA A:THR171 3.7 6.6 1.0 O A:PRO167 3.7 7.1 1.0 OD2 A:ASP240 3.8 13.7 1.0 HB3 A:ASN170 3.8 9.1 1.0 H A:THR171 3.8 7.5 1.0 CG2 A:THR171 3.9 7.7 1.0 H A:ASN170 3.9 7.6 1.0 C5 A:6V8305 4.0 10.7 1.0 HA A:THR168 4.0 7.7 1.0 CA A:ASN170 4.0 6.2 1.0 C1 A:6V8305 4.0 8.9 1.0 CG A:ASP240 4.0 11.5 1.0 H A:ASP240 4.1 7.4 1.0 N9 A:6V8305 4.2 10.1 1.0 O A:HOH558 4.2 22.2 1.0 HB2 A:ASP240 4.2 8.7 1.0 O A:HOH490 4.3 23.5 1.0 OD1 A:ASP240 4.3 14.9 1.0 N A:ASN170 4.4 6.4 1.0 HD22 A:ASN170 4.4 8.9 1.0 CB A:THR171 4.4 7.1 1.0 C6 A:6V8305 4.5 10.2 1.0 H1 A:6V8305 4.5 12.1 1.0 HB2 A:PRO167 4.6 9.9 1.0 CB A:ASP240 4.7 7.3 1.0 H3 A:6V8305 4.7 12.8 1.0 HG21 A:THR171 4.7 9.3 1.0 C A:PRO167 4.7 7.1 1.0 H19 A:6V8305 4.7 10.7 1.0 CA A:THR168 4.8 6.4 1.0 N A:ASP240 4.9 6.2 1.0 CG A:ASN170 4.9 7.1 1.0 O A:THR168 4.9 6.9 1.0 C A:THR171 4.9 6.4 1.0 HA A:ASN170 4.9 7.4 1.0 HB A:THR171 5.0 8.5 1.0 H17 A:6V8305 5.0 10.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ctx-M-14 in Complex with Ixazomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ctx-M-14 in Complex with Ixazomib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:12.2 occ:1.00 CL6 A:6V8305 0.0 12.2 1.0 C6 A:6V8305 1.8 10.2 1.0 C1 A:6V8305 2.7 8.9 1.0 C5 A:6V8305 2.7 10.7 1.0 H19 A:6V8305 2.8 10.7 1.0 H3 A:6V8305 2.8 12.8 1.0 HB3 A:ASN104 2.9 8.4 1.0 HG3 A:PRO167 3.1 11.0 1.0 CB A:ASN104 3.6 7.0 1.0 HB2 A:ASN104 3.6 8.4 1.0 HB2 A:PRO167 3.7 9.9 1.0 CG A:PRO167 3.8 9.1 1.0 HG2 A:PRO167 3.9 11.0 1.0 HD22 A:ASN104 3.9 9.4 1.0 CG A:ASN104 3.9 6.4 1.0 C2 A:6V8305 4.0 10.9 1.0 C4 A:6V8305 4.0 12.2 1.0 HB3 A:PRO167 4.0 9.9 1.0 CB A:PRO167 4.0 8.2 1.0 ND2 A:ASN104 4.1 7.8 1.0 O A:HOH512 4.2 22.7 1.0 C3 A:6V8305 4.5 9.5 1.0 HD21 A:ASN104 4.6 9.4 1.0 OD1 A:ASN104 4.7 6.8 1.0 H2 A:6V8305 4.7 14.6 1.0 H1 A:6V8305 4.8 12.1 1.0 CA A:ASN104 5.0 6.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ctx-M-14 in Complex with Ixazomib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Ctx-M-14 in Complex with Ixazomib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:8.8 occ:1.00 HG A:SER130 2.3 7.0 1.0 HG1 A:THR235 2.3 7.0 1.0 HA2 A:GLY236 2.9 7.2 1.0 OG1 A:THR235 3.0 5.8 1.0 O A:HOH466 3.0 16.2 1.0 OG A:SER130 3.0 5.8 1.0 HZ3 A:LYS234 3.1 6.1 1.0 H8 A:6V8305 3.1 10.0 1.0 HZ1 A:LYS234 3.3 6.1 1.0 HB2 A:SER70 3.3 6.8 1.0 HB2 A:SER130 3.4 7.1 1.0 H9 A:6V8305 3.4 10.0 1.0 H14 A:6V8305 3.4 14.0 1.0 O A:THR235 3.5 5.3 1.0 NZ A:LYS234 3.5 5.1 1.0 HZ2 A:LYS234 3.5 6.1 1.0 CB A:SER130 3.6 5.9 1.0 C A:THR235 3.6 4.8 1.0 HB A:THR235 3.6 6.3 1.0 H7 A:6V8305 3.7 7.1 1.0 HB3 A:SER130 3.7 7.1 1.0 C22 A:6V8305 3.7 8.4 1.0 CA A:GLY236 3.7 6.0 1.0 H15 A:6V8305 3.8 14.0 1.0 CB A:THR235 3.8 5.2 1.0 N A:GLY236 3.8 4.8 1.0 HB3 A:SER70 3.9 6.8 1.0 HG1 A:THR216 3.9 6.8 1.0 CB A:SER70 3.9 5.7 1.0 C24 A:6V8305 4.0 11.6 1.0 HG A:SER237 4.0 16.3 1.0 OG A:SER70 4.2 6.6 1.0 H A:SER237 4.2 7.1 1.0 CA A:THR235 4.3 5.2 1.0 C A:GLY236 4.4 5.1 1.0 H A:GLY236 4.4 5.8 1.0 HG21 A:THR216 4.5 8.4 1.0 HA3 A:GLY236 4.5 7.2 1.0 O27 A:6V8305 4.5 5.9 1.0 C23 A:6V8305 4.5 9.7 1.0 N A:SER237 4.5 5.9 1.0 HB A:THR216 4.5 6.7 1.0 O A:HOH441 4.6 8.6 1.0 OG1 A:THR216 4.6 5.6 1.0 H A:THR235 4.6 5.3 1.0 O A:HOH720 4.7 14.0 1.0 B26 A:6V8305 4.8 6.0 1.0 OG A:SER237 4.8 13.6 1.0 H16 A:6V8305 4.8 14.0 1.0 HZ2 A:LYS73 4.8 8.3 1.0 C21 A:6V8305 4.9 7.6 1.0 N A:THR235 4.9 4.4 1.0 CE A:LYS234 4.9 5.4 1.0 CB A:THR216 5.0 5.6 1.0 H10 A:6V8305 5.0 11.7 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