Chlorine in PDB 8j40: Crystal Structure of CATB8 in Complex with Chloramphenicol

The structure of Crystal Structure of CATB8 in Complex with Chloramphenicol, PDB code: 8j40 was solved by J.Liao, L.Kuang, Y.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.30 / 1.57
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	128.548, 128.548, 128.548, 90, 90, 90
R / Rfree (%)	15.6 / 16.3

The binding sites of Chlorine atom in the Crystal Structure of CATB8 in Complex with Chloramphenicol (pdb code 8j40). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of CATB8 in Complex with Chloramphenicol, PDB code: 8j40:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


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 CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:28.9 occ:1.00 CL1 A:CLM301 0.0 28.9 1.0 C1 A:CLM301 1.8 25.5 1.0 C2 A:CLM301 2.6 22.7 1.0 CL2 A:CLM301 2.9 28.4 1.0 O2 A:CLM301 3.0 21.3 1.0 CD A:LYS10 3.1 32.7 1.0 NZ A:LYS10 3.4 40.5 1.0 N2 A:CLM301 3.6 22.8 1.0 O A:PHE9 3.8 23.0 1.0 O A:HOH464 3.9 29.8 1.0 CE A:LYS10 4.0 43.0 1.0 CA A:LYS10 4.1 18.9 1.0 CG A:LYS10 4.3 27.7 1.0 C11 A:CLM301 4.4 22.2 1.0 N A:GLY11 4.6 18.5 1.0 CB A:LYS10 4.7 22.0 1.0 C A:PHE9 4.7 20.0 1.0 C3 A:CLM301 4.8 21.6 1.0 O1 A:GOL305 4.8 40.4 1.0 C5 A:CLM301 4.8 22.8 1.0 N A:LYS10 4.9 17.2 1.0 C A:LYS10 5.0 19.2 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


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 CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:28.4 occ:1.00 CL2 A:CLM301 0.0 28.4 1.0 C1 A:CLM301 1.8 25.5 1.0 C2 A:CLM301 2.8 22.7 1.0 CL1 A:CLM301 2.9 28.9 1.0 O A:HOH464 3.0 29.8 1.0 O2 A:CLM301 3.1 21.3 1.0 N2 A:CLM301 3.9 22.8 1.0 CE1 A:TYR30 3.9 17.0 1.0 CZ A:TYR30 3.9 15.4 1.0 CD1 A:TYR30 4.1 15.9 1.0 CE2 A:TYR30 4.2 16.4 1.0 O1 A:GOL305 4.4 40.4 1.0 OH A:TYR30 4.4 17.8 1.0 CG A:TYR30 4.4 14.2 1.0 CD2 A:TYR30 4.4 15.3 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


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 CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:53.8 occ:1.00 CL1 A:CLM302 0.0 53.8 1.0 C1 A:CLM302 1.8 38.5 1.0 C2 A:CLM302 2.7 43.9 1.0 CL2 A:CLM302 2.9 40.2 1.0 O2 A:CLM302 3.2 42.7 1.0 CD A:LYS203 3.3 34.9 1.0 CG A:LYS203 3.4 25.6 1.0 N2 A:CLM302 3.6 37.3 1.0 CE A:LYS203 3.6 37.9 1.0 O A:HOH612 3.9 31.9 1.0 O A:HOH404 4.1 33.3 1.0 OE1 A:GLU207 4.4 32.7 1.0 O4 A:CLM302 4.5 48.3 1.0 CB A:LYS203 4.5 22.6 1.0 C3 A:CLM302 4.8 39.8 1.0 NZ A:LYS203 4.8 36.2 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


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 CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:40.2 occ:1.00 CL2 A:CLM302 0.0 40.2 1.0 C1 A:CLM302 1.8 38.5 1.0 C2 A:CLM302 2.8 43.9 1.0 CL1 A:CLM302 2.9 53.8 1.0 O2 A:CLM302 3.0 42.7 1.0 O A:GLY200 3.4 19.6 1.0 N A:TYR204 3.6 18.1 1.0 CB A:TYR204 3.8 18.6 1.0 CA A:TYR204 3.9 17.3 1.0 CG A:LYS203 4.0 25.6 1.0 N2 A:CLM302 4.0 37.3 1.0 CD1 A:LEU192 4.1 22.9 1.0 CB A:LYS203 4.1 22.6 1.0 C A:LYS203 4.2 17.8 1.0 C A:GLY200 4.4 19.7 1.0 C7 A:CLM302 4.5 31.2 1.0 C8 A:CLM302 4.5 29.8 1.0 CD A:LYS203 4.6 34.9 1.0 OE1 A:GLU207 4.7 32.7 1.0 CA A:GLY200 4.7 21.2 1.0 CA A:LYS203 4.7 19.3 1.0 O A:LYS203 4.8 19.9 1.0 CG A:TYR204 4.8 17.8 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:39.0 occ:1.00 CL1 A:CLM303 0.0 39.0 1.0 C1 A:CLM303 1.8 38.6 1.0 C2 A:CLM303 2.8 37.6 1.0 O2 A:CLM303 2.9 26.4 1.0 CL2 A:CLM303 3.0 47.4 1.0 N A:SER139 3.6 13.9 1.0 CA A:GLY138 3.9 16.5 1.0 N2 A:CLM303 4.0 32.9 1.0 O A:HOH548 4.1 34.8 1.0 C A:GLY138 4.1 15.1 1.0 O A:SER139 4.2 14.4 1.0 CB A:SER139 4.3 15.6 1.0 CA A:SER139 4.5 13.6 1.0 OG A:SER139 4.7 18.3 1.0 C A:SER139 4.8 13.8 1.0 O A:HOH590 4.8 36.1 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:47.4 occ:1.00 CL2 A:CLM303 0.0 47.4 1.0 C1 A:CLM303 1.8 38.6 1.0 C2 A:CLM303 2.6 37.6 1.0 O A:HOH548 2.9 34.8 1.0 CL1 A:CLM303 3.0 39.0 1.0 O2 A:CLM303 3.2 26.4 1.0 N2 A:CLM303 3.5 32.9 1.0 C7 A:CLM303 3.7 40.4 1.0 CA A:GLY138 4.1 16.5 1.0 C8 A:CLM303 4.1 37.4 1.0 O A:HOH590 4.2 36.1 1.0 C3 A:CLM303 4.7 33.3 1.0 C6 A:CLM303 4.9 35.7 1.0 N A:SER139 4.9 13.9 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:32.6 occ:1.00 CL1 A:CLM304 0.0 32.6 1.0 C1 A:CLM304 1.8 29.3 1.0 C2 A:CLM304 2.8 38.5 1.0 CL2 A:CLM304 2.9 34.7 1.0 N2 A:CLM304 3.0 38.2 1.0 CD2 A:LEU48 3.7 22.1 1.0 O2 A:CLM304 3.8 38.5 1.0 O5 A:CLM304 4.4 37.4 1.0 C3 A:CLM304 4.4 37.6 1.0 C5 A:CLM304 4.9 40.0 1.0 C7 A:CLM304 4.9 35.4 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of CATB8 in Complex with Chloramphenicol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of CATB8 in Complex with Chloramphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:34.7 occ:1.00 CL2 A:CLM304 0.0 34.7 1.0 C1 A:CLM304 1.8 29.3 1.0 C2 A:CLM304 2.7 38.5 1.0 CL1 A:CLM304 2.9 32.6 1.0 OD2 A:ASP50 3.2 28.1 1.0 O2 A:CLM304 3.3 38.5 1.0 N2 A:CLM304 3.4 38.2 1.0 NH2 A:ARG51 3.4 28.6 1.0 CD2 A:LEU48 3.9 22.1 1.0 CG A:ASP50 4.2 23.1 1.0 O4 A:CLM304 4.4 42.0 1.0 OD1 A:ASP50 4.6 25.5 1.0 CZ A:ARG51 4.6 29.6 1.0 C3 A:CLM304 4.7 37.6 1.0 C4 A:CLM304 4.9 42.0 1.0

J.Liao, Q.Qi, L.Kuang, Y.Zhou, Q.Xiao, T.Liu, X.Wang, L.Guo, Y.Jiang. Chloramphenicol Binding Sites of Acinetobacter Baumannii Chloramphenicol Acetyltransferase CATB8. Acs Infect Dis. 2024.
ISSN: ESSN 2373-8227
PubMed: 38311919
DOI: 10.1021/ACSINFECDIS.3C00359