Chlorine in PDB 7kh9: Crystal Structure of Oxa-48 K73A in Complex with Imipenem

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

The structure of Crystal Structure of Oxa-48 K73A in Complex with Imipenem, PDB code: 7kh9 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)	26.87 / 2.29
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.69, 104.75, 125.07, 90, 90, 90
R / Rfree (%)	18.4 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of Oxa-48 K73A in Complex with Imipenem (pdb code 7kh9). 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 Imipenem, PDB code: 7kh9:
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 Imipenem


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 Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:41.1 occ:1.00 O B:HOH535 2.9 19.6 1.0 NE1 B:TRP157 3.2 27.0 1.0 CD2 B:TYR123 3.7 20.4 1.0 CA B:SER70 3.8 25.9 1.0 CB B:TYR123 3.9 28.6 1.0 CG2 B:VAL120 3.9 26.9 1.0 CD1 B:TRP157 4.0 21.0 1.0 CG B:TYR123 4.0 26.8 1.0 CB B:SER70 4.1 30.9 1.0 CE2 B:TRP157 4.2 27.1 1.0 OG B:SER70 4.2 34.1 1.0 CA B:VAL120 4.3 26.5 1.0 O B:ALA69 4.5 22.8 1.0 O B:SER70 4.5 22.4 1.0 CE2 B:TYR123 4.5 22.3 1.0 CZ2 B:TRP157 4.5 27.8 1.0 N B:SER70 4.6 24.3 1.0 C B:SER70 4.6 24.9 1.0 CB B:VAL120 4.6 25.3 1.0 CB B:ALA73 4.7 20.1 1.0 C B:ALA69 4.8 22.8 1.0 N B:ALA73 4.8 17.6 1.0 N B:VAL120 5.0 25.7 1.0 CD2 B:LEU158 5.0 26.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Oxa-48 K73A in Complex with Imipenem


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 Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:45.9 occ:1.00 NE2 A:GLN193 2.5 18.4 1.0 NH1 B:ARG189 2.9 23.4 1.0 O B:HOH514 2.9 31.4 1.0 CD B:ARG189 3.4 25.2 1.0 O B:HOH538 3.5 31.0 1.0 CG B:ARG189 3.6 24.5 1.0 O A:HOH425 3.6 33.0 1.0 CD A:GLN193 3.7 26.3 1.0 CB B:ARG189 3.8 21.6 1.0 O A:ARG189 3.9 21.2 1.0 CZ B:ARG189 3.9 22.4 1.0 CB A:GLN193 4.0 18.0 1.0 CA A:ILE190 4.1 20.2 1.0 NE B:ARG189 4.1 20.9 1.0 C A:ARG189 4.1 18.8 1.0 N A:ILE190 4.2 21.8 1.0 CG1 A:ILE190 4.3 22.2 1.0 O A:HOH536 4.4 21.5 1.0 CG A:GLN193 4.4 19.7 1.0 O B:HOH415 4.5 21.7 1.0 CB A:ARG189 4.5 24.9 1.0 OE1 A:GLN193 4.6 28.1 1.0 CA B:ARG189 4.7 22.0 1.0 CB A:ILE190 4.8 21.3 1.0 O B:ARG189 4.9 20.6 1.0 OE2 A:GLU89 5.0 29.1 1.0 CA A:ARG189 5.0 18.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Oxa-48 K73A in Complex with Imipenem


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 Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:24.7 occ:1.00 NH1 B:ARG206 3.1 16.3 1.0 NH1 A:ARG206 3.1 16.1 1.0 NH2 B:ARG206 3.2 20.8 1.0 NH2 A:ARG206 3.3 18.1 1.0 CZ B:ARG206 3.6 20.0 1.0 CZ A:ARG206 3.7 20.5 1.0 O A:HOH553 3.7 33.2 1.0 CA B:GLN193 4.3 21.1 1.0 CD2 A:LEU196 4.3 17.1 1.0 CA A:GLN193 4.3 19.3 1.0 O B:HOH514 4.4 31.4 1.0 CG B:GLN193 4.4 19.1 1.0 CG A:GLN193 4.4 19.7 1.0 CB B:GLN193 4.5 19.9 1.0 CB A:GLN193 4.5 18.0 1.0 CD2 B:LEU196 4.5 13.9 1.0 NE B:ARG206 4.9 16.9 1.0 CB B:LEU196 4.9 14.1 1.0 O A:GLN193 4.9 15.8 1.0 O B:GLN193 5.0 20.2 1.0 NE A:ARG206 5.0 20.1 1.0 CB A:LEU196 5.0 15.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Oxa-48 K73A in Complex with Imipenem


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 Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:39.6 occ:1.00 O A:HOH540 2.9 29.5 1.0 NE1 A:TRP157 3.0 33.2 1.0 CD2 A:TYR123 3.7 19.1 1.0 CG2 A:VAL120 3.8 25.0 1.0 CD1 A:TRP157 3.8 26.7 1.0 CA A:SER70 3.8 18.2 1.0 CB A:TYR123 4.0 26.1 1.0 CE2 A:TRP157 4.0 31.3 1.0 CA A:VAL120 4.1 20.9 1.0 CG A:TYR123 4.1 24.7 1.0 CB A:SER70 4.2 24.9 1.0 CB A:VAL120 4.4 26.5 1.0 OG A:SER70 4.4 32.6 1.0 O A:ALA69 4.4 20.6 1.0 CZ2 A:TRP157 4.4 29.9 1.0 N A:SER70 4.5 20.2 1.0 CE2 A:TYR123 4.6 19.7 1.0 CG1 A:VAL120 4.6 25.4 1.0 CD2 A:LEU158 4.6 33.5 1.0 C A:ALA69 4.7 20.2 1.0 C A:SER70 4.8 20.4 1.0 N A:VAL120 4.8 23.4 1.0 O A:SER70 4.8 17.7 1.0 O A:VAL120 5.0 25.1 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