Chlorine in PDB 7khy: Crystal Structure of Oxa-163 K73A in Complex with Meropenem

All present enzymatic activity of Crystal Structure of Oxa-163 K73A in Complex with Meropenem:
3.5.2.6;

The structure of Crystal Structure of Oxa-163 K73A in Complex with Meropenem, PDB code: 7khy was solved by T.Palzkill, L.Hu, B.V.V.Prasad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.90 / 1.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	44.33, 87.8, 124.95, 90, 90, 90
R / Rfree (%)	19.2 / 24

The structure of Crystal Structure of Oxa-163 K73A in Complex with Meropenem also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Oxa-163 K73A in Complex with Meropenem (pdb code 7khy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Oxa-163 K73A in Complex with Meropenem, PDB code: 7khy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Oxa-163 K73A in Complex with Meropenem


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 Oxa-163 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:36.5 occ:1.00 O A:HOH530 3.1 27.0 1.0 NE1 A:TRP157 3.4 23.2 1.0 O A:HOH512 3.4 19.3 1.0 CD2 A:TYR123 3.7 21.4 1.0 CA A:SER70 3.8 15.4 1.0 OG A:SER70 3.9 16.2 1.0 CG2 A:VAL120 3.9 24.3 1.0 CB A:SER70 4.1 17.5 1.0 CD1 A:TRP157 4.1 23.1 1.0 CG A:TYR123 4.2 21.4 1.0 CB A:TYR123 4.3 22.6 1.0 CE2 A:TYR123 4.4 21.4 1.0 CA A:VAL120 4.4 20.3 1.0 CE2 A:TRP157 4.5 24.4 1.0 O A:SER70 4.5 14.0 1.0 O A:ALA69 4.5 13.2 1.0 C A:SER70 4.6 14.3 1.0 N A:SER70 4.7 14.2 1.0 CB A:VAL120 4.7 24.1 1.0 C9 A:MER301 4.8 22.9 0.9 CD2 A:LEU158 4.8 24.9 1.0 C7 A:MER301 4.8 22.4 0.9 O A:SER118 4.8 18.4 1.0 C A:ALA69 4.9 14.3 1.0 CZ2 A:TRP157 4.9 23.7 1.0 N A:VAL120 4.9 22.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Oxa-163 K73A in Complex with Meropenem


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 Oxa-163 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:36.0 occ:0.50 NH1 A:ARG206 3.2 11.6 1.0 NH2 A:ARG206 3.3 11.4 1.0 CZ A:ARG206 3.6 12.8 1.0 CA A:GLN193 4.0 11.0 1.0 CG A:GLN193 4.1 11.7 1.0 CB A:GLN193 4.1 13.0 1.0 O A:HOH462 4.1 27.8 1.0 O A:HOH516 4.3 22.5 1.0 N A:GLN193 4.8 11.0 1.0 NE A:ARG206 4.9 10.5 1.0 CD A:GLN193 5.0 12.0 1.0

V.Stojanoski, L.Hu, B.Sankaran, F.Wang, P.Tao, B.V.V.Prasad, T.Palzkill. Mechanistic Basis of Oxa-48-Like Beta-Lactamases' Hydrolysis of Carbapenems. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33492952
DOI: 10.1021/ACSINFECDIS.0C00798