Chlorine in PDB 4kjm: Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb

The structure of Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb, PDB code: 4kjm was solved by M.Cymborowski, I.G.Shabalin, G.Joachimiak, M.Chruszcz, P.Gornicki, R.Zhang, A.Joachimiak, W.Minor, Midwest Center For Structural Genomics, Midwest Center For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.28 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	50.783, 59.230, 88.186, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23

The structure of Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb also contains other interesting chemical elements:

Zinc	(Zn)	18 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb (pdb code 4kjm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb, PDB code: 4kjm:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb


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 Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:28.9 occ:1.00 ZN B:ZN205 1.8 33.4 0.3 ZN B:ZN204 2.4 30.6 0.7 O B:HOH427 3.1 26.6 0.3 N A:ASN22 3.3 24.7 1.0 O B:HOH424 3.3 28.4 0.7 CB A:ASN22 3.5 26.2 1.0 OD1 B:ASP13 3.6 26.8 1.0 O B:HOH426 3.6 29.3 0.3 N A:GLN21 3.7 22.5 1.0 OD2 B:ASP13 3.7 28.4 1.0 O B:HOH425 3.8 26.7 0.7 CB A:SER20 3.8 21.3 1.0 CG B:ASP13 3.9 31.4 1.0 CA A:ASN22 4.0 23.5 1.0 O A:HOH388 4.0 6.0 0.3 CB A:GLN21 4.1 23.8 1.0 C A:GLN21 4.2 24.4 1.0 CA A:GLN21 4.2 23.4 1.0 OG A:SER20 4.3 20.1 1.0 C A:SER20 4.3 23.0 1.0 OE1 A:GLN21 4.4 24.5 1.0 CA A:SER20 4.5 21.7 1.0 OG1 A:THR75 4.5 31.1 1.0 O A:HOH347 4.6 37.1 1.0 CG A:ASN22 4.8 29.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb


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 Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:44.8 occ:1.00 ZN B:ZN206 2.2 53.2 1.0 CB B:HIS121 3.6 37.5 1.0 CA B:HIS121 3.7 35.5 1.0 ND1 B:HIS121 3.8 46.4 1.0 O B:HOH428 3.8 35.5 1.0 N B:HIS121 4.0 32.1 1.0 CG B:HIS121 4.2 39.9 1.0 O B:GLN117 4.5 31.7 1.0 C B:GLN120 4.7 32.9 1.0 CG B:GLN120 4.8 35.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb


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 Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl210 b:27.6 occ:1.00 ZN A:ZN204 2.0 32.2 0.4 ZN A:ZN203 2.4 27.2 0.5 O A:HOH430 3.1 23.9 0.4 N B:ASN22 3.2 22.2 1.0 O B:HOH437 3.3 26.1 0.5 OD1 A:ASP13 3.5 31.9 1.0 CB B:ASN22 3.5 24.0 1.0 O A:HOH407 3.5 34.7 0.6 N B:GLN21 3.6 22.4 1.0 O B:HOH394 3.8 17.4 0.5 CB B:SER20 3.8 20.2 1.0 OD2 A:ASP13 3.8 31.8 1.0 O A:HOH428 3.8 24.4 0.5 O A:HOH429 3.8 33.6 0.4 CG A:ASP13 3.9 36.4 1.0 CA B:ASN22 3.9 22.2 1.0 O B:HOH361 4.0 40.3 1.0 CB B:GLN21 4.0 23.0 1.0 C B:GLN21 4.1 21.8 1.0 CA B:GLN21 4.1 22.3 1.0 C B:SER20 4.2 22.3 1.0 OE1 B:GLN21 4.3 23.8 1.0 OG B:SER20 4.3 17.6 1.0 CA B:SER20 4.4 21.0 1.0 OG1 B:THR75 4.4 31.1 1.0 O A:HOH330 4.5 38.2 1.0 O A:HOH307 4.7 35.7 1.0 CG B:ASN22 4.8 26.7 1.0 O B:HOH322 4.9 43.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb


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 the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl213 b:50.2 occ:0.70 O B:HOH361 3.3 40.3 1.0 O A:HOH330 3.3 38.2 1.0 O B:GLN111 3.4 20.8 1.0 O B:HOH308 3.5 27.2 1.0 CG B:GLN111 3.5 22.9 0.3 CB A:ASN12 3.6 52.4 1.0 OE1 B:GLN111 3.7 21.9 0.3 CA B:GLN111 3.7 21.8 0.3 CA B:GLN111 3.8 22.2 0.7 CD2 B:LEU78 3.8 24.9 1.0 CB B:GLN111 3.9 22.5 0.3 C B:GLN111 4.0 21.7 1.0 CD B:GLN111 4.0 23.7 0.3 O B:HOH359 4.1 37.0 1.0 O A:THR9 4.2 40.4 1.0 CB B:GLN111 4.3 23.8 0.7 O A:ASN12 4.3 41.1 1.0 C A:ASN12 4.3 43.4 1.0 ND2 A:ASN12 4.5 55.5 1.0 O B:ALA110 4.6 23.6 1.0 CA A:ASN12 4.6 45.7 1.0 CG A:ASN12 4.6 60.8 1.0 CG B:GLN21 4.7 23.8 1.0 N A:ASP13 4.7 41.7 1.0 CA A:THR9 4.8 37.3 1.0 CG B:GLN111 4.9 24.7 0.7 C A:THR9 5.0 37.3 1.0 N B:GLN111 5.0 21.0 1.0

M.Cymborowski, I.G.Shabalin, G.Joachimiak, M.Chruszcz, P.Gornicki, R.Zhang, A.Joachimiak, W.Minor. Crystal Structure of the Staphylococcus Aureus Protein (NP_646141.1, Domain 3912-4037) Similar to Streptococcal Adhesins Emb and Ebha/Ebhb To Be Published.