Chlorine in PDB 7khq: Crystal Structure of Oxa-48 K73A in Complex with Meropenem

All present enzymatic activity of Crystal Structure of Oxa-48 K73A in Complex with Meropenem:
3.5.2.6;

The structure of Crystal Structure of Oxa-48 K73A in Complex with Meropenem, PDB code: 7khq 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)	34.24 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.285, 105.487, 125.665, 90, 90, 90
R / Rfree (%)	20.7 / 23.6

The structure of Crystal Structure of Oxa-48 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-48 K73A in Complex with Meropenem (pdb code 7khq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Oxa-48 K73A in Complex with Meropenem, PDB code: 7khq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Oxa-48 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-48 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.4 occ:1.00 O B:HOH520 3.1 31.8 1.0 NH2 A:ARG206 3.1 17.3 1.0 NH1 A:ARG206 3.2 15.0 1.0 NH1 B:ARG206 3.2 15.4 1.0 NH2 B:ARG206 3.3 14.2 1.0 CZ A:ARG206 3.6 17.7 1.0 CZ B:ARG206 3.7 15.7 1.0 CD2 B:LEU196 4.1 15.6 1.0 CD2 A:LEU196 4.2 13.5 1.0 CA B:GLN193 4.3 18.6 1.0 CA A:GLN193 4.4 19.0 1.0 CG B:GLN193 4.4 19.2 1.0 CG A:GLN193 4.5 19.3 1.0 CB B:GLN193 4.6 18.0 1.0 CB A:GLN193 4.6 17.0 1.0 CB B:LEU196 4.8 18.5 1.0 O B:GLN193 4.9 21.4 1.0 CB A:LEU196 4.9 14.9 1.0 NE A:ARG206 4.9 15.1 1.0 CG B:LEU196 4.9 16.6 1.0 CG A:LEU196 5.0 14.7 1.0 O A:GLN193 5.0 18.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Oxa-48 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-48 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:48.1 occ:1.00 O A:HOH537 3.0 43.9 1.0 NE A:ARG214 3.7 33.5 1.0 O8 A:MER301 3.7 32.5 0.9 NH2 A:ARG214 3.8 39.6 1.0 C9 A:MER301 4.0 28.3 0.9 CZ A:ARG214 4.2 31.7 1.0 O A:HOH483 4.3 34.1 1.0 C7 A:MER301 4.5 28.7 0.9 CD1 A:LEU158 4.5 31.7 1.0 CG A:ARG214 4.6 32.9 1.0 O A:HOH480 4.7 40.1 1.0 CD A:ARG214 4.7 31.6 1.0 OG1 A:THR213 4.8 37.5 1.0 CH2 A:TRP105 4.9 36.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Oxa-48 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 3 of Crystal Structure of Oxa-48 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:65.7 occ:1.00 O8 B:MER301 3.3 31.8 0.9 C9 B:MER301 3.5 30.0 0.9 NH2 B:ARG214 3.8 46.8 1.0 NE B:ARG214 3.9 41.2 1.0 C7 B:MER301 4.0 30.6 0.9 CZ B:ARG214 4.3 42.7 1.0 OG1 B:THR213 4.9 33.7 1.0 CG2 B:VAL120 5.0 27.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Oxa-48 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 4 of Crystal Structure of Oxa-48 K73A in Complex with Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:54.7 occ:1.00 NH1 B:ARG174 4.1 34.2 1.0 CD B:ARG174 4.2 25.1 1.0 CA B:SER171 4.3 19.0 1.0 CB B:SER171 4.3 22.4 1.0 CZ3 B:TRP47 4.3 30.7 1.0 CE3 B:TRP47 4.3 29.8 1.0 N B:SER171 4.4 17.4 1.0 CG2 B:ILE170 4.4 19.2 1.0 CH2 B:TRP47 4.4 31.6 1.0 CD2 B:TRP47 4.5 27.0 1.0 CZ2 B:TRP47 4.6 32.7 1.0 O B:HOH472 4.6 44.0 1.0 CE2 B:TRP47 4.6 28.4 1.0 CZ2 B:TRP25 4.8 39.1 1.0 O B:THR167 4.9 20.7 1.0 CB B:ILE170 4.9 14.8 1.0 CZ B:ARG174 5.0 34.4 1.0 C B:ILE170 5.0 19.0 1.0 NE B:ARG174 5.0 27.7 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