Chlorine in PDB 7o49: Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus

The structure of Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus, PDB code: 7o49 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)	49.00 / 3.03
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	311.862, 197.148, 221.596, 90, 90, 90
R / Rfree (%)	21.1 / 24.6

The structure of Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus 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 (pdb code 7o49). 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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus, PDB code: 7o49:
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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl802 b:73.0 occ:1.00 ND1 C:HIS375 2.5 78.2 1.0 CE1 C:HIS375 3.0 81.8 1.0 O C:HOH903 3.6 36.9 1.0 CG C:HIS375 3.7 74.3 1.0 OD2 C:ASP378 3.8 144.1 1.0 CA C:HIS375 4.2 73.8 1.0 CB C:ASP378 4.3 93.7 1.0 NE2 C:HIS375 4.3 79.7 1.0 CB C:HIS375 4.3 73.7 1.0 O C:HOH904 4.3 31.8 1.0 O C:HIS375 4.4 74.0 1.0 CG C:ASP378 4.5 110.4 1.0 NH2 C:ARG341 4.5 69.6 1.0 CD2 C:HIS375 4.6 75.3 1.0 NE C:ARG341 4.6 77.5 1.0 CD2 C:LEU379 4.7 91.8 1.0 C C:HIS375 4.8 78.0 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl802 b:83.0 occ:1.00 ND1 D:HIS375 2.5 81.0 1.0 CE1 D:HIS375 3.3 83.0 1.0 OD2 D:ASP378 3.4 160.8 1.0 CG D:HIS375 3.6 77.5 1.0 CA D:HIS375 3.9 67.7 1.0 CB D:HIS375 4.1 71.2 1.0 NH2 D:ARG341 4.1 67.5 1.0 CB D:ASP378 4.1 118.5 1.0 NE D:ARG341 4.2 71.8 1.0 CG D:ASP378 4.2 135.4 1.0 O D:HIS375 4.3 76.2 1.0 NE2 D:HIS375 4.5 80.0 1.0 C D:HIS375 4.6 73.3 1.0 CZ D:ARG341 4.6 66.4 1.0 CD2 D:HIS375 4.7 79.5 1.0 N D:HIS375 4.9 65.3 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl802 b:102.0 occ:1.00 ND1 E:HIS375 2.5 82.9 1.0 CE1 E:HIS375 3.0 85.7 1.0 OD2 E:ASP378 3.7 161.4 1.0 CG E:HIS375 3.7 93.3 1.0 NH1 E:ARG341 4.0 101.0 1.0 CB E:ASP378 4.0 118.7 1.0 CA E:HIS375 4.2 84.7 1.0 O E:HIS375 4.2 86.5 1.0 NE2 E:HIS375 4.3 91.2 1.0 CG E:ASP378 4.3 137.8 1.0 CB E:HIS375 4.4 91.9 1.0 CD2 E:LEU379 4.5 95.5 1.0 CD2 E:HIS375 4.6 93.3 1.0 C E:HIS375 4.7 83.3 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl802 b:88.5 occ:1.00 ND1 F:HIS375 2.7 114.7 1.0 CE1 F:HIS375 3.2 112.8 1.0 OD2 F:ASP378 3.6 176.5 1.0 CG F:HIS375 3.8 114.7 1.0 CB F:ASP378 4.0 134.6 1.0 CA F:HIS375 4.2 108.0 1.0 CG F:ASP378 4.2 154.1 1.0 O F:HIS375 4.3 119.2 1.0 CB F:HIS375 4.4 115.7 1.0 NE2 F:HIS375 4.5 106.5 1.0 CD2 F:LEU379 4.6 101.5 1.0 C F:HIS375 4.7 108.4 1.0 NE F:ARG341 4.7 82.1 1.0 NH2 F:ARG341 4.7 86.1 1.0 CD2 F:HIS375 4.8 105.2 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl802 b:76.2 occ:1.00 ND1 H:HIS375 2.5 80.8 1.0 CE1 H:HIS375 3.2 80.4 1.0 CG H:HIS375 3.6 78.1 1.0 CA H:HIS375 3.9 74.1 1.0 OD2 H:ASP378 3.9 103.4 1.0 CB H:ASP378 4.0 86.7 1.0 CB H:HIS375 4.1 74.1 1.0 O H:HIS375 4.2 78.1 1.0 CG H:ASP378 4.4 95.3 1.0 NE2 H:HIS375 4.4 76.9 1.0 NE H:ARG341 4.4 70.3 1.0 NH2 H:ARG341 4.4 80.5 1.0 C H:HIS375 4.5 75.6 1.0 CD2 H:HIS375 4.6 77.3 1.0 CD2 H:LEU379 4.8 92.5 1.0 CZ H:ARG341 4.9 76.3 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl802 b:70.9 occ:1.00 ND1 J:HIS375 2.7 90.0 1.0 OD2 J:ASP378 3.5 131.0 1.0 CE1 J:HIS375 3.5 97.8 1.0 CG J:HIS375 3.8 88.4 1.0 NH2 J:ARG341 3.8 64.8 1.0 NE J:ARG341 3.9 67.9 1.0 CA J:HIS375 4.0 78.3 1.0 CB J:HIS375 4.1 81.8 1.0 CG J:ASP378 4.3 108.7 1.0 CB J:ASP378 4.3 97.0 1.0 CZ J:ARG341 4.4 66.8 1.0 O J:HIS375 4.5 80.0 1.0 NE2 J:HIS375 4.7 95.0 1.0 C J:HIS375 4.8 79.4 1.0 CD2 J:HIS375 4.9 89.0 1.0 CD J:ARG341 5.0 71.3 1.0 N J:HIS375 5.0 77.0 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl801 b:93.1 occ:1.00 ND1 K:HIS375 2.4 110.3 1.0 CE1 K:HIS375 3.1 112.2 1.0 OD2 K:ASP378 3.5 199.2 1.0 CG K:HIS375 3.5 118.3 1.0 NH1 K:ARG341 3.5 104.6 1.0 CA K:HIS375 3.8 119.9 1.0 CB K:HIS375 3.9 121.6 1.0 CB K:ASP378 4.1 140.1 1.0 O K:HIS375 4.1 127.6 1.0 CG K:ASP378 4.2 166.1 1.0 NE2 K:HIS375 4.3 119.3 1.0 C K:HIS375 4.4 116.8 1.0 CZ K:ARG341 4.5 112.3 1.0 CD2 K:HIS375 4.5 116.8 1.0 CD2 K:LEU379 4.9 125.8 1.0 N K:HIS375 4.9 115.4 1.0 NH2 K:ARG341 4.9 121.0 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus


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 Penicillin-Binding Protein 1 (PBP1) From Staphylococcus Aureus within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl801 b:87.2 occ:1.00 ND1 L:HIS375 2.7 100.0 1.0 CE1 L:HIS375 3.3 97.4 1.0 OD2 L:ASP378 3.5 153.2 1.0 CG L:HIS375 3.9 117.5 1.0 CA L:HIS375 4.2 117.9 1.0 CB L:ASP378 4.3 126.9 1.0 CG L:ASP378 4.3 137.6 1.0 CB L:HIS375 4.3 124.8 1.0 O L:HIS375 4.5 119.0 1.0 NE2 L:HIS375 4.6 107.3 1.0 NE L:ARG341 4.7 130.7 1.0 NH2 L:ARG341 4.8 162.8 1.0 CD2 L:HIS375 4.8 109.1 1.0 C L:HIS375 4.9 122.3 1.0 CZ L:ARG341 5.0 143.5 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