Calcium in PDB 3i46: Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions

The structure of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions, PDB code: 3i46 was solved by M.Huseby, K.Shi, A.C.Kruse, D.H.Ohlendorf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.04 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.093, 70.195, 129.584, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 27.5

The structure of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions (pdb code 3i46). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions, PDB code: 3i46:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:80.9 occ:1.00 OE2 A:GLU53 2.4 52.8 1.0 CD A:GLU53 3.2 52.5 1.0 OE1 A:GLU53 3.3 54.3 1.0 CA A:CA402 3.4 69.7 1.0 ND2 A:ASN16 3.9 47.2 1.0 CE1 A:HIS289 4.1 43.7 1.0 OD2 A:ASP288 4.1 50.0 1.0 OD1 A:ASP288 4.5 47.6 1.0 CD1 A:TYR18 4.5 50.5 1.0 ND1 A:HIS289 4.6 43.8 1.0 CG A:GLU53 4.6 50.9 1.0 OD1 A:ASN16 4.7 47.5 1.0 CG A:ASN16 4.8 46.6 1.0 CG A:ASP288 4.8 47.2 1.0 CE1 A:TYR18 4.9 50.1 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:69.7 occ:1.00 OD2 A:ASP194 3.2 48.9 1.0 OD1 A:ASN196 3.4 41.0 1.0 CA A:CA401 3.4 80.9 1.0 ND2 A:ASN196 3.7 40.3 1.0 CE1 A:HIS289 3.8 43.7 1.0 NE2 A:HIS150 3.9 42.1 1.0 CB A:SER153 4.0 59.7 1.0 CG A:ASN196 4.0 42.3 1.0 NE2 A:HIS289 4.0 43.2 1.0 OE2 A:GLU53 4.1 52.8 1.0 CG A:ASP194 4.2 46.9 1.0 ND2 A:ASN16 4.3 47.2 1.0 OD1 A:ASP194 4.6 48.2 1.0 CE1 A:HIS150 4.7 43.0 1.0 O A:HOH309 4.8 41.6 1.0 OG A:SER153 4.8 61.9 1.0 CD2 A:HIS150 4.9 44.9 1.0 ND1 A:HIS289 5.0 43.8 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca403 b:94.6 occ:1.00 OD1 B:ASN196 2.8 49.7 1.0 OD2 B:ASP194 2.9 48.1 1.0 NE2 B:HIS289 3.6 45.8 1.0 CG B:ASN196 3.7 50.9 1.0 CG B:ASP194 3.7 48.5 1.0 CE1 B:HIS289 3.7 46.4 1.0 OD1 B:ASP194 3.8 49.1 1.0 ND2 B:ASN196 3.8 50.7 1.0 NE2 B:HIS150 4.1 46.1 1.0 ND2 B:ASN16 4.2 39.8 1.0 OE2 B:GLU53 4.3 48.8 1.0 CD1 B:LEU245 4.4 43.8 1.0 CA B:CA404 4.4 0.9 1.0 CB B:SER153 4.8 62.2 1.0 CD2 B:HIS289 4.9 44.5 1.0 CD2 B:HIS150 5.0 47.9 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Beta Toxin From Staphylococcus Aureus F277A, P278A Mutant with Bound Calcium Ions within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca404 b:0.9 occ:1.00 OE2 B:GLU53 2.5 48.8 1.0 CD B:GLU53 3.3 49.0 1.0 OE1 B:GLU53 3.4 50.4 1.0 CE1 B:HIS289 3.7 46.4 1.0 OD2 B:ASP288 3.8 49.2 1.0 OD1 B:ASP288 3.9 48.5 1.0 CD1 B:TYR18 4.0 47.7 1.0 ND2 B:ASN16 4.2 39.8 1.0 ND1 B:HIS289 4.2 46.9 1.0 CG B:ASP288 4.3 46.7 1.0 CE1 B:TYR18 4.4 45.6 1.0 OD1 B:ASN16 4.4 40.4 1.0 CA B:CA403 4.4 94.6 1.0 CG B:ASN16 4.6 41.1 1.0 CG B:GLU53 4.7 50.3 1.0 NE2 B:HIS289 4.9 45.8 1.0

M.Huseby, K.Shi, A.C.Kruse, J.Digre, F.Mengistu, G.A.Bohach, P.S.Schlievert, D.H.Ohlendorf, C.A.Earhart. Structure and Biological Functions of Beta Toxin From Staphylococcus Aureus: Role of the Hydrophobic Beta Hairpin in Virulence To Be Published.