Chlorine in PDB 5gwa: Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam

All present enzymatic activity of Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam:
3.5.2.6;

The structure of Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam, PDB code: 5gwa was solved by J.Wachino, W.Jin, Y.Arakawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.48 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.939, 68.120, 45.330, 90.00, 94.53, 90.00
R / Rfree (%)	15.9 / 19.2

The structure of Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam also contains other interesting chemical elements:

Sodium

(Na)

17 atoms

The binding sites of Chlorine atom in the Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam (pdb code 5gwa). 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 Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam, PDB code: 5gwa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam


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 Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:29.2 occ:1.00 ND2 A:ASN186 2.9 29.5 1.0 N A:LEU189 3.0 20.5 1.0 O A:PHE183 3.1 17.2 1.0 N A:ILE188 3.2 21.1 1.0 CA A:ASN186 3.3 20.7 1.0 CB A:ILE188 3.5 21.4 1.0 CA A:ILE188 3.6 23.5 1.0 CD1 A:PHE183 3.7 15.1 1.0 C A:ASN186 3.7 22.1 1.0 N A:GLU187 3.7 22.9 1.0 C A:ILE188 3.7 21.0 1.0 CA A:PHE183 3.8 12.8 1.0 CB A:LEU189 3.8 22.0 1.0 CD1 A:TYR194 3.9 17.3 1.0 CG A:ASN186 3.9 27.9 1.0 C A:PHE183 3.9 17.4 1.0 CG A:LEU189 4.0 20.0 1.0 CA A:LEU189 4.0 22.1 1.0 CB A:ASN186 4.1 25.0 1.0 CG1 A:ILE188 4.1 19.1 1.0 N A:ASN186 4.2 18.4 1.0 CE1 A:PHE183 4.3 14.0 1.0 C A:GLU187 4.3 28.4 1.0 CD1 A:LEU189 4.3 18.4 1.0 CB A:TYR194 4.4 18.8 1.0 O A:LYS182 4.4 16.0 1.0 O A:ASN186 4.5 23.4 1.0 CG A:PHE183 4.5 15.0 1.0 CG A:TYR194 4.5 17.0 1.0 CD1 A:ILE188 4.6 16.9 1.0 CB A:PHE183 4.6 13.0 1.0 O A:LEU189 4.6 26.0 1.0 CA A:GLU187 4.6 22.0 1.0 CG2 A:ILE188 4.6 24.6 1.0 CE1 A:TYR194 4.7 18.0 1.0 C A:LEU189 4.7 25.0 1.0 N A:PHE183 4.9 13.4 1.0 O A:ILE188 4.9 32.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam


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 Tla-3 Extended-Spectrum Beta-Lactamase in A Complex with Avibactam within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:26.9 occ:1.00 O A:HOH614 3.0 37.3 1.0 NE2 A:HIS160 3.0 21.4 1.0 N A:TRP93 3.1 11.1 1.0 ND2 A:ASN122 3.5 10.1 1.0 OG1 A:THR92 3.7 13.5 1.0 O A:NXL301 3.7 16.9 1.0 CB A:TRP93 3.7 12.8 1.0 CA A:THR92 3.8 13.3 1.0 NAA A:NXL301 3.9 22.0 1.0 CD2 A:HIS160 3.9 20.6 1.0 C A:THR92 3.9 13.4 1.0 CE1 A:HIS160 4.0 17.9 1.0 C A:NXL301 4.0 19.2 1.0 CA A:TRP93 4.0 10.3 1.0 O2 A:GOL325 4.2 26.9 0.8 CB A:THR92 4.4 13.2 1.0 CAH A:NXL301 4.5 15.7 1.0 CG A:ASN122 4.9 9.8 1.0 O A:ASN91 4.9 25.0 1.0 CB A:NXL301 4.9 13.9 1.0 N A:THR92 4.9 15.6 1.0

W.Jin, J.Wachino, Y.Yamaguchi, K.Kimura, A.Kumar, M.Yamada, A.Morinaka, Y.Sakamaki, M.Yonezawa, H.Kurosaki, Y.Arakawa. Structural Insights Into the Tla-3 Extended-Spectrum Beta-Lactamase and Its Inhibition By Avibactam and OP0595. Antimicrob. Agents V. 61 2017CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 28739781
DOI: 10.1128/AAC.00501-17