Chlorine in PDB 7ok9: Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine

The structure of Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine, PDB code: 7ok9 was solved by S.Martinez Caballero, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.32 / 3.36
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	313.993, 198.186, 220.903, 90, 90, 90
R / Rfree (%)	23 / 26.7

The structure of Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine also contains other interesting chemical elements:

Cadmium

(Cd)

10 atoms

The binding sites of Chlorine atom in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine (pdb code 7ok9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine, PDB code: 7ok9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl802 b:77.6 occ:1.00 ND1 D:HIS375 2.9 83.8 1.0 CE1 D:HIS375 3.0 82.3 1.0 OD2 D:ASP378 4.0 122.5 1.0 CG D:HIS375 4.1 81.3 1.0 NE2 D:HIS375 4.2 81.7 1.0 NH2 D:ARG341 4.5 81.6 1.0 NE D:ARG341 4.7 83.0 1.0 CD2 D:HIS375 4.8 78.9 1.0 CA D:HIS375 4.9 78.6 1.0 CG D:ASP378 4.9 117.1 1.0 CD2 D:LEU379 5.0 95.7 1.0 CB D:HIS375 5.0 79.4 1.0 CB D:ASP378 5.0 108.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl802 b:80.2 occ:1.00 ND1 F:HIS375 3.1 113.5 1.0 CE1 F:HIS375 3.2 109.8 1.0 OD2 F:ASP378 3.6 154.8 1.0 CG F:HIS375 4.1 112.3 1.0 NH1 F:ARG341 4.2 109.2 1.0 CD2 F:LEU379 4.2 141.3 1.0 CB F:ASP378 4.2 143.8 1.0 NE2 F:HIS375 4.3 109.1 1.0 CG F:ASP378 4.4 151.3 1.0 O F:HIS375 4.7 138.4 1.0 CA F:HIS375 4.7 113.4 1.0 CD2 F:HIS375 4.8 107.6 1.0 CB F:HIS375 5.0 114.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus in Complex with Pentaglycine within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl802 b:67.3 occ:1.00 ND1 H:HIS375 2.8 68.8 1.0 NE H:ARG341 3.2 79.8 1.0 OD2 H:ASP378 3.3 141.5 1.0 NH2 H:ARG341 3.4 79.4 1.0 CE1 H:HIS375 3.5 69.9 1.0 CZ H:ARG341 3.8 79.9 1.0 CG H:HIS375 3.9 68.8 1.0 CA H:HIS375 4.0 71.3 1.0 CD H:ARG341 4.2 80.7 1.0 CB H:HIS375 4.3 68.5 1.0 CG H:ASP378 4.4 124.7 1.0 NE2 H:HIS375 4.7 70.8 1.0 N H:HIS375 4.7 72.1 1.0 CG H:ARG341 4.8 77.5 1.0 CD2 H:HIS375 4.9 69.5 1.0 CB H:ASP378 5.0 111.1 1.0

S.Martinez-Caballero, K.V.Mahasenan, C.Kim, R.Molina, R.Feltzer, M.Lee, R.Bouley, D.Hesek, J.F.Fisher, I.G.Munoz, M.Chang, S.Mobashery, J.A.Hermoso. Integrative Structural Biology of the Penicillin-Binding Protein-1 From Staphylococcus Aureus , An Essential Component of the Divisome Machinery. Comput Struct Biotechnol J V. 19 5392 2021.
ISSN: ESSN 2001-0370
PubMed: 34667534
DOI: 10.1016/J.CSBJ.2021.09.018