Chlorine in PDB 1pzo: Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor

All present enzymatic activity of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor:
3.5.2.6;

The structure of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor, PDB code: 1pzo was solved by J.R.Horn, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.887, 61.038, 88.683, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.7

The binding sites of Chlorine atom in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor (pdb code 1pzo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor, PDB code: 1pzo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:9.6 occ:1.00 CL3 A:CBT300 0.0 9.6 1.0 C29 A:CBT300 1.5 22.6 1.0 C27 A:CBT300 2.5 21.2 1.0 C28 A:CBT300 2.5 20.2 1.0 CG2 A:ILE246 3.4 11.0 1.0 CD1 A:ILE279 3.6 21.2 1.0 C A:GLY245 3.7 11.3 1.0 CB A:ILE246 3.7 9.4 1.0 C25 A:CBT300 3.8 23.8 1.0 CA A:GLY245 3.8 11.7 1.0 N A:ILE246 3.8 11.1 1.0 CG1 A:ILE279 3.8 18.7 1.0 C26 A:CBT300 3.8 21.5 1.0 O A:GLY245 4.1 10.7 1.0 CG2 A:ILE279 4.2 17.7 1.0 N A:GLY245 4.2 13.1 1.0 CD A:ARG244 4.3 28.5 1.0 CB A:ILE263 4.3 10.2 1.0 O A:ILE263 4.3 10.1 1.0 C22 A:CBT300 4.3 21.8 1.0 CA A:ILE246 4.4 10.1 1.0 CG2 A:ILE263 4.5 14.1 1.0 CG A:ARG244 4.5 23.4 1.0 CB A:ILE279 4.7 17.7 1.0 CD1 A:ILE263 4.8 11.4 1.0 C A:ARG244 4.8 15.2 1.0 C A:ILE263 4.9 11.2 1.0

Chlorine binding site 2 out of 4 in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:17.6 occ:1.00 CL8 A:CBT300 0.0 17.6 1.0 C7 A:CBT300 1.5 25.5 1.0 C6 A:CBT300 2.5 30.6 1.0 C5 A:CBT300 2.6 29.6 1.0 CD1 A:LEU220 3.7 21.9 1.0 C4 A:CBT300 3.8 30.3 1.0 C3 A:CBT300 3.9 28.7 1.0 C2 A:CBT300 4.4 28.7 1.0 O A:HOH464 4.4 39.1 1.0 CG A:LEU220 4.6 18.6 1.0 CD2 A:LEU220 4.7 20.3 1.0

Chlorine binding site 3 out of 4 in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:5.8 occ:1.00 CL3 A:CBT301 0.0 5.8 1.0 C29 A:CBT301 1.5 23.1 1.0 C27 A:CBT301 2.5 21.4 1.0 C28 A:CBT301 2.5 22.3 1.0 OD1 A:ASN276 3.1 21.6 1.0 NH2 A:ARG244 3.4 33.9 1.0 CG A:ASN276 3.5 20.7 1.0 C4 A:CBT300 3.7 30.3 1.0 C25 A:CBT300 3.7 23.8 1.0 C25 A:CBT301 3.8 24.8 1.0 CB A:ASN276 3.8 20.2 1.0 C26 A:CBT301 3.8 20.9 1.0 C22 A:CBT300 3.9 21.8 1.0 CA A:ASN276 4.0 20.1 1.0 C2 A:CBT300 4.0 28.7 1.0 C1 A:CBT300 4.0 25.7 1.0 C17 A:CBT300 4.1 22.4 1.0 C22 A:CBT301 4.3 25.0 1.0 ND2 A:ASN276 4.3 22.1 1.0 C27 A:CBT300 4.4 21.2 1.0 C6 A:CBT300 4.5 30.6 1.0 N13 A:CBT300 4.6 27.1 1.0 O A:ASN276 4.6 19.7 1.0 CZ A:ARG244 4.6 29.3 1.0 CB A:ILE279 4.7 17.7 1.0 C A:ASN276 4.8 19.1 1.0 C26 A:CBT300 4.8 21.5 1.0 CG1 A:ILE279 4.8 18.7 1.0 CD1 A:LEU220 4.8 21.9 1.0 O A:HOH436 4.9 31.6 1.0 CG2 A:ILE279 4.9 17.7 1.0 N A:ASN276 5.0 20.5 1.0

Chlorine binding site 4 out of 4 in the Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Tem-1 Beta-Lactamase in Complex with A Novel, Core- Disrupting, Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:7.2 occ:1.00 CL8 A:CBT301 0.0 7.2 1.0 C7 A:CBT301 1.5 18.1 1.0 C5 A:CBT301 2.6 15.7 1.0 C6 A:CBT301 2.6 15.3 1.0 CD1 A:ILE263 3.8 11.4 1.0 C4 A:CBT301 3.8 21.7 1.0 C3 A:CBT301 3.9 19.6 1.0 CD2 A:LEU286 3.9 13.8 1.0 CG1 A:VAL261 4.0 13.3 1.0 C2 A:CBT301 4.4 19.5 1.0 CA A:GLY283 4.6 12.8 1.0 CB A:VAL261 4.6 13.6 1.0 CD2 A:LEU221 4.8 20.9 1.0 CG1 A:ILE263 4.9 11.5 1.0

J.R.Horn, B.K.Shoichet. Allosteric Inhibition Through Core Disruption. J.Mol.Biol. V. 336 1283 2004.
ISSN: ISSN 0022-2836
PubMed: 15037085
DOI: 10.1016/J.JMB.2003.12.068