Chlorine in PDB 8isr: Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor

All present enzymatic activity of Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor:
3.5.2.6;

The structure of Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor, PDB code: 8isr was solved by B.G.Jeong, M.Y.Kim, C.S.Jeong, H.W.Do, J.H.Lee, S.S.Cha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.77 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.68, 70.41, 130.94, 90, 90, 90
R / Rfree (%)	16.4 / 21.7

The binding sites of Chlorine atom in the Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor (pdb code 8isr). 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 Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor, PDB code: 8isr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor


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 Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:26.6 occ:1.00 CL16 A:Q6R301 0.0 26.6 1.0 C07 A:Q6R301 1.8 23.3 1.0 C09 A:Q6R301 2.7 20.4 1.0 O22 A:Q6R301 2.7 19.5 1.0 C05 A:Q6R301 2.8 21.5 1.0 C15 A:Q6R301 3.1 21.3 1.0 O A:HOH422 3.2 30.1 1.0 O A:HOH626 3.5 30.3 1.0 NH2 A:ARG220 3.9 19.8 1.0 CB A:SER237 3.9 19.1 1.0 N19 A:Q6R301 4.1 19.9 1.0 S24 A:Q6R301 4.3 20.4 1.0 O23 A:Q6R301 4.3 22.3 1.0 OG A:SER237 4.5 21.5 1.0 OD2 A:ASP272 4.6 23.7 1.0 NH1 A:ARG220 4.7 14.4 1.0 NE2 A:HIS105 4.8 27.8 1.0 CZ A:ARG220 4.8 19.4 1.0 C02 A:Q6R301 4.9 21.4 1.0 N A:SER237 4.9 19.7 1.0 CA A:SER237 4.9 19.4 1.0 C06 A:Q6R301 4.9 22.7 1.0 O A:SER237 5.0 24.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor


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 Extended-Spectrum Class A Beta-Lactamase, Cess-1 E166Q Acylated By Cefaclor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:26.5 occ:1.00 CL16 B:Q6R301 0.0 26.5 1.0 C07 B:Q6R301 1.8 21.1 1.0 C09 B:Q6R301 2.7 17.6 1.0 C05 B:Q6R301 2.7 20.6 1.0 O22 B:Q6R301 2.8 23.3 1.0 C15 B:Q6R301 3.1 20.4 1.0 OG B:SER237 3.4 24.7 1.0 CB B:SER237 3.7 22.6 1.0 O B:HOH588 3.7 31.8 1.0 O B:HOH604 3.7 37.7 1.0 O B:HOH454 3.8 25.0 1.0 O B:HOH598 3.8 38.9 1.0 N19 B:Q6R301 4.1 18.7 1.0 C10 B:Q6R301 4.1 24.9 1.0 O B:HOH480 4.1 37.1 1.0 O23 B:Q6R301 4.2 20.1 1.0 S24 B:Q6R301 4.3 21.9 1.0 C01 B:Q6R301 4.5 25.0 1.0 C08 B:Q6R301 4.5 27.3 1.0 O B:HOH561 4.7 28.6 1.0 C02 B:Q6R301 4.8 22.1 1.0 NH2 B:ARG220 4.9 23.7 1.0 NE2 B:HIS105 4.9 31.2 1.0 CA B:SER237 5.0 22.6 1.0

B.G.Jeong, M.Y.Kim, C.S.Jeong, H.Do, J.Hwang, J.H.Lee, S.S.Cha. Characterization of the Extended Substrate Spectrum of the Class A Beta-Lactamase Cess-1 From Stenotrophomonas Sp. and Structure-Based Investigation Into Its Substrate Preference. Int J Antimicrob Agents V. 63 07171 2024.
ISSN: ISSN 1872-7913
PubMed: 38588869
DOI: 10.1016/J.IJANTIMICAG.2024.107171