Chlorine 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:

Calcium	(Ca)	3 atoms
Cadmium	(Cd)	2 atoms

The binding sites of Chlorine atom in the Oxa-48-Na-1-157 Inhibitor Complex (pdb code 8faj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Oxa-48-Na-1-157 Inhibitor Complex, PDB code: 8faj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:22.7 occ:1.00 NE1 A:TRP157 3.1 19.2 1.0 NZ A:LYS73 3.1 17.6 1.0 O A:HOH523 3.2 16.3 1.0 CE A:LYS73 3.7 17.2 1.0 CG A:LYS73 3.7 14.3 1.0 CA A:SER70 3.9 16.4 1.0 CG2 A:VAL120 3.9 17.5 1.0 CD1 A:TRP157 4.0 17.2 1.0 CE2 A:TRP157 4.1 18.5 1.0 OG A:SER70 4.1 17.5 1.0 CD A:LYS73 4.3 15.2 1.0 CG1 A:VAL120 4.3 15.4 1.0 CB A:SER70 4.4 17.4 1.0 CZ2 A:TRP157 4.4 15.8 1.0 CB A:VAL120 4.4 19.4 1.0 O A:ALA69 4.4 16.9 1.0 CA A:VAL120 4.5 15.4 1.0 N A:SER70 4.5 12.9 1.0 CD2 A:LEU158 4.6 21.0 1.0 CB A:TYR123 4.6 16.8 1.0 C A:ALA69 4.7 16.0 1.0 O A:SER70 4.7 15.4 1.0 C A:SER70 4.7 15.1 1.0 C62 A:Y33301 4.9 21.3 1.0

Chlorine binding site 2 out of 4 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:20.0 occ:1.00 O A:HOH544 3.1 30.2 1.0 O B:HOH506 3.2 32.1 1.0 NH1 A:ARG206 3.2 15.3 1.0 NH2 B:ARG206 3.2 18.4 1.0 NH1 B:ARG206 3.2 14.4 1.0 NH2 A:ARG206 3.2 16.5 1.0 CZ B:ARG206 3.6 18.6 1.0 CZ A:ARG206 3.6 18.2 1.0 CG A:GLN193 4.2 17.7 1.0 CD2 B:LEU196 4.3 18.6 1.0 CA A:GLN193 4.3 17.2 1.0 CA B:GLN193 4.3 13.1 1.0 CG B:GLN193 4.3 17.4 1.0 CD2 A:LEU196 4.3 16.8 1.0 CB A:GLN193 4.4 19.5 1.0 CB B:GLN193 4.5 15.2 1.0 CB A:LEU196 4.9 13.4 1.0 O A:GLN193 4.9 17.4 1.0 O B:GLN193 4.9 15.5 1.0 NE B:ARG206 4.9 16.0 1.0 CB B:LEU196 4.9 14.5 1.0 NE A:ARG206 5.0 14.3 1.0

Chlorine binding site 3 out of 4 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:28.0 occ:1.00 NZ B:LYS73 3.0 21.0 1.0 NE1 B:TRP157 3.1 23.2 1.0 O B:HOH495 3.3 22.2 1.0 CE B:LYS73 3.6 18.5 1.0 CG B:LYS73 3.7 16.9 1.0 CA B:SER70 3.8 20.2 1.0 CD1 B:TRP157 3.9 24.8 1.0 CG2 B:VAL120 3.9 19.5 1.0 OG B:SER70 4.1 21.5 1.0 CE2 B:TRP157 4.1 24.2 1.0 CD B:LYS73 4.2 17.6 1.0 CB B:SER70 4.4 21.0 1.0 O B:ALA69 4.4 21.0 1.0 CG1 B:VAL120 4.4 22.1 1.0 N B:SER70 4.4 18.1 1.0 CA B:VAL120 4.5 18.8 1.0 CB B:VAL120 4.5 23.3 1.0 CZ2 B:TRP157 4.5 22.2 1.0 CB B:TYR123 4.6 21.6 1.0 C B:ALA69 4.6 20.1 1.0 CD2 B:LEU158 4.6 27.1 1.0 O B:SER70 4.7 19.2 1.0 C B:SER70 4.7 19.4 1.0 C62 B:Y33301 4.8 25.7 1.0

Chlorine binding site 4 out of 4 in the Oxa-48-Na-1-157 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Oxa-48-Na-1-157 Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:32.2 occ:1.00 O B:HOH446 2.6 37.3 1.0 NZ B:LYS180 2.9 50.9 1.0 O B:HOH490 2.9 31.0 1.0 CE B:LYS180 3.0 45.5 1.0 O B:HOH464 4.2 32.4 1.0 CG B:LYS175 4.4 25.1 1.0 CD B:LYS180 4.4 40.7 1.0 CE B:LYS175 4.7 37.3 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