Chlorine in PDB 8r30: Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408

All present enzymatic activity of Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408:
3.5.2.6;

The structure of Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408, PDB code: 8r30 was solved by C.L.Tooke, P.Hinchliffe, J.Spencer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.72 / 0.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.252, 45.506, 117.416, 90, 90, 90
R / Rfree (%)	12.4 / 13.7

The structure of Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408 also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408 (pdb code 8r30). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408, PDB code: 8r30:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:10.3 occ:1.00 H A:ALA227 2.4 9.2 1.0 HA A:PRO226 3.0 8.6 1.0 O A:HOH618 3.2 13.8 1.0 N A:ALA227 3.2 9.3 1.0 HB1 A:ALA227 3.4 12.6 1.0 HB3 A:PRO226 3.5 9.6 1.0 HB3 A:ALA227 3.7 12.6 1.0 CA A:PRO226 3.7 8.7 1.0 CB A:ALA227 3.9 12.2 1.0 C A:PRO226 4.0 8.7 1.0 CB A:PRO226 4.1 9.7 1.0 CA A:ALA227 4.2 10.7 1.0 H A:SER228 4.5 11.2 1.0 O A:HOH611 4.6 31.1 1.0 O A:HOH669 4.7 41.5 1.0 HB2 A:PRO226 4.7 9.6 1.0 HA A:ALA227 4.8 10.4 1.0 HB2 A:ALA227 4.8 12.6 1.0 HG3 A:PRO226 4.9 9.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:8.9 occ:1.00 HG1 A:THR235 2.3 7.0 1.0 H6 A:XR3301 2.4 6.7 0.9 O A:HOH443 2.8 10.5 0.4 HB A:THR235 3.0 6.4 1.0 OG1 A:THR235 3.0 7.0 1.0 HA2 A:GLY236 3.1 6.1 1.0 H16 A:XR3301 3.2 8.2 0.9 N6 A:XR3301 3.2 6.9 0.9 O A:HOH443 3.3 9.4 0.6 OG A:SER237 3.3 12.0 0.8 HB3 A:SER237 3.4 10.8 0.2 CB A:THR235 3.5 6.6 1.0 H A:SER237 3.6 7.2 0.8 HB2 A:SER237 3.6 10.8 0.2 C16 A:XR3301 3.6 8.4 0.9 OG A:SER237 3.6 10.9 0.0 CA A:GLY236 3.6 6.2 1.0 N A:GLY236 3.6 5.5 1.0 H A:SER237 3.6 7.2 0.0 HB3 A:SER237 3.6 10.8 0.0 C A:GLY236 3.6 6.2 1.0 HB2 A:SER237 3.6 10.8 0.8 N A:SER237 3.6 6.6 0.8 N A:SER237 3.6 7.2 0.0 H A:SER237 3.6 7.2 0.2 N A:SER237 3.7 7.2 0.2 O3 A:XR3301 3.7 6.9 0.9 C A:THR235 3.7 5.2 1.0 H5B A:XR3301 3.8 6.7 0.9 HG A:SER237 3.8 11.7 0.0 O1 A:XR3301 3.8 9.7 0.9 H A:GLY236 3.9 5.4 1.0 CB A:SER237 3.9 10.3 0.2 O17 A:XR3301 3.9 8.4 0.9 CB A:SER237 3.9 10.6 0.8 C8 A:XR3301 4.0 8.0 0.9 S7 A:XR3301 4.0 7.5 0.9 C5 A:XR3301 4.0 6.8 0.9 HG A:SER237 4.0 11.7 0.8 CB A:SER237 4.0 10.2 0.0 O A:THR235 4.0 5.9 1.0 HB2 A:SER70 4.1 5.6 1.0 HH21 A:ARG274 4.1 13.2 0.6 HG A:SER130 4.1 6.5 1.0 O A:GLY236 4.2 9.1 1.0 CA A:THR235 4.3 5.4 1.0 HG1 A:THR216 4.3 7.1 1.0 B2 A:XR3301 4.3 6.3 0.9 C15 A:XR3301 4.3 8.6 0.9 C4 A:XR3301 4.4 6.6 0.9 CA A:SER237 4.4 7.5 0.8 CA A:SER237 4.4 8.2 0.2 CA A:SER237 4.4 8.3 0.0 HA3 A:GLY236 4.5 6.1 1.0 H15 A:XR3301 4.5 8.6 0.9 H1 A:XR3301 4.6 9.5 0.9 HB A:THR216 4.6 7.7 1.0 HG23 A:THR235 4.6 7.1 1.0 HE A:ARG274 4.6 10.4 0.6 HZ2 A:LYS234 4.6 6.5 1.0 HZ1 A:LYS234 4.7 6.5 1.0 CG2 A:THR235 4.7 7.1 1.0 OG A:SER130 4.8 6.5 1.0 HB3 A:SER237 4.8 10.8 0.8 O A:HOH521 4.8 7.3 1.0 H5A A:XR3301 4.9 6.7 0.9 O A:HOH435 4.9 21.4 0.6 HA A:THR235 4.9 5.3 1.0 HB2 A:SER237 4.9 10.8 0.0 HB2 A:SER130 4.9 6.9 1.0 CB A:SER70 4.9 5.7 1.0 NH2 A:ARG274 5.0 11.4 0.6 C9 A:XR3301 5.0 8.1 0.9 NZ A:LYS234 5.0 6.4 1.0 HA A:SER237 5.0 8.3 0.2 HA A:SER237 5.0 8.3 0.8

C.L.Tooke, P.Hinchliffe, J.Spencer. Structure of Ctx-M-15 Complexed with Benzoxaborole Ak-408 To Be Published.