Chlorine in PDB 4rbr: Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence

The structure of Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence, PDB code: 4rbr was solved by A.Killikelly, J.Jakoncic, J.M.Sampson, X.-P.Kong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.61 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	31.560, 37.530, 63.910, 85.45, 82.26, 81.26
R / Rfree (%)	18.7 / 21.3

The binding sites of Chlorine atom in the Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence (pdb code 4rbr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence, PDB code: 4rbr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence


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 Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.4 occ:1.00 N A:VAL94 3.3 32.2 1.0 N A:LYS56 3.4 23.0 1.0 N A:LEU55 3.5 21.9 1.0 CA A:THR93 3.8 39.2 1.0 CB A:LEU55 3.8 25.0 1.0 CB A:THR54 3.8 23.4 1.0 O A:VAL94 3.8 23.3 1.0 CB A:LYS56 3.9 29.6 1.0 CG2 A:THR93 4.0 34.7 1.0 CA A:LEU55 4.0 21.6 1.0 C A:THR93 4.1 36.8 1.0 OG1 A:THR54 4.1 22.1 1.0 C A:LEU55 4.2 26.4 1.0 CA A:LYS56 4.2 26.8 1.0 CA A:VAL94 4.3 27.1 1.0 O A:ARG92 4.3 45.8 1.0 C A:THR54 4.3 18.0 1.0 CB A:THR93 4.4 37.5 1.0 C A:VAL94 4.4 26.3 1.0 CA A:THR54 4.5 20.5 1.0 CB A:VAL94 4.5 26.0 1.0 CG A:LEU55 4.6 22.7 1.0 O A:HOH344 4.6 31.7 1.0 OG1 A:THR93 4.6 43.6 1.0 N A:THR93 4.8 42.3 1.0 CG2 A:THR54 4.9 26.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence


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 Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:33.0 occ:1.00 N B:LYS56 3.4 30.0 1.0 N B:VAL94 3.4 32.7 1.0 N B:LEU55 3.5 25.1 1.0 CB B:LEU55 3.6 26.2 1.0 CB B:THR54 3.7 26.9 1.0 O B:VAL94 3.8 25.3 1.0 CA B:LEU55 3.9 27.0 1.0 CB B:LYS56 4.0 35.1 1.0 CA B:THR93 4.0 47.5 1.0 C B:LEU55 4.1 29.2 1.0 CG2 B:THR93 4.2 43.8 1.0 OG1 B:THR54 4.2 27.4 1.0 C B:THR93 4.2 41.4 1.0 CA B:LYS56 4.3 31.4 1.0 C B:THR54 4.3 24.1 1.0 CA B:VAL94 4.3 34.7 1.0 CG B:LEU55 4.4 27.9 1.0 C B:VAL94 4.4 31.7 1.0 CA B:THR54 4.4 24.9 1.0 CB B:THR93 4.5 45.7 1.0 CB B:VAL94 4.6 34.9 1.0 O B:ARG92 4.6 54.6 1.0 OG1 B:THR93 4.6 50.7 1.0 CG2 B:THR54 4.6 28.6 1.0 CD1 B:LEU55 5.0 27.8 1.0 O B:HOH359 5.0 35.6 1.0

A.Killikelly, M.A.Benson, E.A.Ohneck, J.M.Sampson, J.Jakoncic, B.Spurrier, V.J.Torres, X.P.Kong. Structure-Based Functional Characterization of Repressor of Toxin (Rot), A Central Regulator of Staphylococcus Aureus Virulence. J.Bacteriol. 2014.
ISSN: ESSN 1098-5530
PubMed: 25331435
DOI: 10.1128/JB.02317-14