Chlorine in PDB 4u87: Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group)

The structure of Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group), PDB code: 4u87 was solved by D.R.Boer, J.A.Ruiz Maso, G.Del Solar, M.Coll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 3.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	85.800, 85.800, 246.160, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.7

The structure of Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group) also contains other interesting chemical elements:

Barium	(Ba)	9 atoms
Manganese	(Mn)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group) (pdb code 4u87). 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 the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group), PDB code: 4u87:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group)


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 the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:89.7 occ:1.00 N A:GLY185 3.0 75.2 1.0 CD B:LYS186 3.5 60.1 1.0 CA A:GLY185 3.7 73.8 1.0 OG1 A:THR187 3.9 60.5 1.0 C A:ALA184 3.9 76.9 1.0 CA A:ALA184 4.0 77.8 1.0 CB B:PHE189 4.1 62.1 1.0 CE B:LYS186 4.2 61.1 1.0 CD1 B:PHE189 4.4 62.1 1.0 CA B:LYS186 4.4 58.5 1.0 CG B:LYS186 4.4 59.3 1.0 NZ B:LYS186 4.6 63.4 1.0 CB A:ALA184 4.7 78.1 1.0 CB B:LYS186 4.7 59.4 1.0 CG B:PHE189 4.7 61.9 1.0 O A:ILE183 4.8 40.7 1.0 C A:GLY185 4.8 73.3 1.0 O B:GLY185 4.9 77.6 1.0 N B:PHE189 4.9 61.6 1.0 O B:LYS186 4.9 59.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group)


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 the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:76.2 occ:1.00 N B:GLY185 3.0 80.5 1.0 CD C:LYS186 3.6 54.3 1.0 OG1 B:THR187 3.7 59.5 1.0 CA B:GLY185 3.8 78.3 1.0 CB C:PHE189 3.9 56.4 1.0 C B:ALA184 4.0 79.0 1.0 CA B:ALA184 4.1 80.7 1.0 CD1 C:PHE189 4.2 57.6 1.0 CE C:LYS186 4.3 55.5 1.0 CA C:LYS186 4.4 50.0 1.0 CG C:LYS186 4.5 52.5 1.0 CG C:PHE189 4.6 56.9 1.0 NZ C:LYS186 4.7 58.0 1.0 CB C:LYS186 4.7 52.1 1.0 N C:PHE189 4.7 53.8 1.0 O B:ILE183 4.8 52.7 1.0 C B:GLY185 4.8 78.0 1.0 CB B:ALA184 4.9 81.4 1.0 O C:LYS186 4.9 51.2 1.0 CA C:PHE189 4.9 56.0 1.0 CB B:THR187 4.9 59.0 1.0 O C:GLY185 4.9 69.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group)


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 the Ba-Soaked C2 Crystal Form of PMV158 Replication Initiator Repb (P3221 Space Group) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:77.2 occ:1.00 N C:GLY185 3.3 71.9 1.0 OG1 C:THR187 3.8 54.7 1.0 CA C:GLY185 4.0 70.3 1.0 CA C:ALA184 4.2 67.1 1.0 C C:ALA184 4.2 66.2 1.0 O C:ILE183 4.8 52.2 1.0 CB C:ALA184 4.9 67.2 1.0

D.R.Boer, J.A.Ruiz-Maso, M.Rueda, M.V.Petoukhov, C.Machon, D.I.Svergun, M.Orozco, G.Del Solar, M.Coll. Conformational Plasticity of Repb, the Replication Initiator Protein of Promiscuous Streptococcal Plasmid PMV158. Sci Rep V. 6 20915 2016.
ISSN: ESSN 2045-2322
PubMed: 26875695
DOI: 10.1038/SREP20915