Cadmium in PDB 8faj: Oxa-48-Na-1-157 Inhibitor Complex

All present enzymatic activity of Oxa-48-Na-1-157 Inhibitor Complex:
3.5.2.6;

The structure of Oxa-48-Na-1-157 Inhibitor Complex, PDB code: 8faj was solved by C.A.Smith, N.K.Stewart, M.Toth, S.B.Vakulenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.32 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.564, 74.638, 97.608, 90, 90, 90
R / Rfree (%)	18.2 / 21.6

The structure of Oxa-48-Na-1-157 Inhibitor Complex also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Calcium	(Ca)	3 atoms

The binding sites of Cadmium atom in the Oxa-48-Na-1-157 Inhibitor Complex (pdb code 8faj). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 2 binding sites of Cadmium where determined in the Oxa-48-Na-1-157 Inhibitor Complex, PDB code: 8faj:
Jump to Cadmium binding site number: 1; 2;

Cadmium binding site 1 out of 2 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd304 b:26.7 occ:1.00 OE1 A:GLU37 2.5 26.1 1.0 O A:HOH519 2.6 15.2 1.0 O A:HOH454 2.6 26.4 1.0 O A:HOH550 2.6 27.5 1.0 OE2 A:GLU37 2.8 29.6 1.0 CD A:GLU37 2.9 27.1 1.0 CA A:CA302 4.1 12.4 1.0 OE1 A:GLU256 4.1 27.5 1.0 CG A:GLU37 4.4 22.4 1.0 ND1 A:HIS34 4.6 26.3 1.0 CE1 A:HIS34 4.9 29.5 1.0

Cadmium binding site 2 out of 2 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cd303 b:56.4 occ:1.00 OD2 B:ASP143 2.5 29.7 1.0 OD1 B:ASP143 2.7 42.1 1.0 CG B:ASP143 2.9 33.3 1.0 O B:HOH402 3.9 31.8 1.0 CA B:CA302 4.2 25.4 1.0 CB B:ASP143 4.4 26.7 1.0 O B:ASP143 4.5 24.2 1.0 OE2 B:GLU147 5.0 31.9 1.0

C.A.Smith, N.K.Stewart, M.Toth, P.Quan, J.D.Buynak, S.B.Vakulenko. The C5 Alpha-Methyl-Substituted Carbapenem Na-1-157 Exhibits Potent Activity Against Klebsiella Spp. Isolates Producing Oxa-48-Type Carbapenemases. Acs Infect Dis. V. 9 1123 2023.
ISSN: ESSN 2373-8227
PubMed: 37130087
DOI: 10.1021/ACSINFECDIS.3C00059