Calcium in PDB 7tin: The Structure of S. Aureus Mend

All present enzymatic activity of The Structure of S. Aureus Mend:
2.2.1.9;

The structure of The Structure of S. Aureus Mend, PDB code: 7tin was solved by J.M.Johnston, T.Stanborough, N.A.T.Ho, E.W.Akazong, W.Jiao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.47 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.445, 166.489, 168.035, 90, 90, 90
R / Rfree (%)	18.7 / 23.6

The structure of The Structure of S. Aureus Mend also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	4 atoms

The binding sites of Calcium atom in the The Structure of S. Aureus Mend (pdb code 7tin). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the The Structure of S. Aureus Mend, PDB code: 7tin:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the The Structure of S. Aureus Mend


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Structure of S. Aureus Mend within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:49.5 occ:1.00 O A:GLY467 2.3 51.0 1.0 O1B A:TPP601 2.3 47.0 1.0 OD1 A:ASP438 2.3 52.8 1.0 O A:HOH739 2.4 47.9 1.0 OD1 A:ASN465 2.4 48.7 1.0 O1A A:TPP601 2.5 50.1 1.0 CG A:ASN465 3.2 52.1 1.0 CG A:ASP438 3.2 51.3 1.0 O3A A:TPP601 3.5 47.3 1.0 C A:GLY467 3.5 55.3 1.0 PB A:TPP601 3.5 48.8 1.0 ND2 A:ASN465 3.6 49.7 1.0 PA A:TPP601 3.6 43.6 1.0 OD2 A:ASP438 3.6 51.2 1.0 N A:ASP438 3.9 51.6 1.0 N A:GLY467 4.1 54.5 1.0 O A:HOH707 4.1 52.1 1.0 N A:ASN465 4.2 49.1 1.0 N A:GLY469 4.3 52.4 1.0 O7 A:TPP601 4.3 53.2 1.0 O2B A:TPP601 4.4 51.2 1.0 O A:LEU463 4.4 52.8 1.0 CA A:GLY467 4.4 53.9 1.0 N A:GLY468 4.4 52.2 1.0 CA A:GLY468 4.5 52.5 1.0 CB A:ASP438 4.5 51.8 1.0 CB A:ASN465 4.5 52.0 1.0 O3B A:TPP601 4.6 52.5 1.0 N A:LEU439 4.6 47.9 1.0 N A:ASP466 4.6 54.0 1.0 CA A:ASN465 4.7 49.0 1.0 C A:ASN465 4.7 48.8 1.0 CA A:GLY437 4.7 47.0 1.0 CA A:ASP438 4.7 52.4 1.0 C A:GLY437 4.8 49.8 1.0 O2A A:TPP601 4.8 45.5 1.0 C A:GLY468 4.9 53.2 1.0 CG A:LEU439 4.9 54.5 1.0

Calcium binding site 2 out of 4 in the The Structure of S. Aureus Mend


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Structure of S. Aureus Mend within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca605 b:51.0 occ:1.00 O2A B:TPP601 2.3 52.2 1.0 O3B B:TPP601 2.3 44.7 1.0 O B:HOH701 2.3 49.9 1.0 O B:GLY467 2.4 55.4 1.0 OD1 B:ASN465 2.4 54.2 1.0 OD1 B:ASP438 2.4 53.6 1.0 CG B:ASN465 3.2 54.5 1.0 CG B:ASP438 3.3 52.5 1.0 PA B:TPP601 3.5 45.4 1.0 O3A B:TPP601 3.5 52.0 1.0 ND2 B:ASN465 3.5 48.1 1.0 PB B:TPP601 3.6 49.1 1.0 C B:GLY467 3.6 54.0 1.0 OD2 B:ASP438 3.8 55.0 1.0 N B:ASP438 3.9 49.2 1.0 N B:GLY467 4.0 59.3 1.0 N B:GLY469 4.2 44.7 1.0 O B:LEU463 4.3 50.5 1.0 N B:ASN465 4.3 54.0 1.0 O7 B:TPP601 4.3 49.7 1.0 CA B:GLY467 4.4 52.2 1.0 O1B B:TPP601 4.4 50.3 1.0 N B:LEU439 4.5 44.5 1.0 N B:ASP466 4.5 53.9 1.0 CB B:ASN465 4.5 55.3 1.0 CB B:ASP438 4.5 53.0 1.0 N B:GLY468 4.6 53.1 1.0 O2B B:TPP601 4.6 45.3 1.0 O1A B:TPP601 4.6 50.6 1.0 CA B:GLY468 4.7 56.0 1.0 CA B:GLY437 4.7 50.8 1.0 C B:ASN465 4.7 55.9 1.0 CA B:ASN465 4.7 55.5 1.0 CA B:ASP438 4.7 49.2 1.0 CG B:LEU439 4.8 53.9 1.0 C B:GLY437 4.8 50.1 1.0 O B:HOH709 4.9 52.3 1.0 C B:GLY468 5.0 52.5 1.0

Calcium binding site 3 out of 4 in the The Structure of S. Aureus Mend


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Structure of S. Aureus Mend within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca605 b:50.4 occ:1.00 OD1 C:ASN465 2.3 50.7 1.0 O C:GLY467 2.3 54.5 1.0 O2A C:TPP601 2.3 55.6 1.0 OD1 C:ASP438 2.3 54.2 1.0 O3B C:TPP601 2.4 47.5 1.0 CG C:ASN465 3.2 52.0 1.0 CG C:ASP438 3.4 55.7 1.0 O3A C:TPP601 3.5 50.8 1.0 PA C:TPP601 3.5 49.5 1.0 C C:GLY467 3.5 51.9 1.0 ND2 C:ASN465 3.5 47.5 1.0 PB C:TPP601 3.6 54.3 1.0 OD2 C:ASP438 3.9 51.0 1.0 N C:ASP438 3.9 49.2 1.0 N C:GLY467 4.0 51.6 1.0 N C:ASN465 4.2 52.1 1.0 N C:GLY469 4.3 49.8 1.0 O7 C:TPP601 4.3 55.5 1.0 CA C:GLY467 4.4 50.3 1.0 O C:LEU463 4.5 54.4 1.0 N C:GLY468 4.5 58.0 1.0 CB C:ASN465 4.5 54.4 1.0 O1B C:TPP601 4.5 54.0 1.0 CB C:ASP438 4.5 51.8 1.0 CA C:GLY468 4.6 53.3 1.0 N C:ASP466 4.6 54.4 1.0 O2B C:TPP601 4.6 50.3 1.0 N C:LEU439 4.6 45.4 1.0 CA C:GLY437 4.6 50.1 1.0 O1A C:TPP601 4.6 48.6 1.0 C C:ASN465 4.7 52.8 1.0 CA C:ASN465 4.7 56.3 1.0 CA C:ASP438 4.7 52.7 1.0 C C:GLY437 4.7 48.6 1.0 CG C:LEU439 4.8 50.9 1.0 C C:GLY468 4.9 52.5 1.0 O C:HOH720 5.0 45.2 1.0

Calcium binding site 4 out of 4 in the The Structure of S. Aureus Mend


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of The Structure of S. Aureus Mend within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca602 b:53.5 occ:1.00 OD1 D:ASP438 2.3 57.9 1.0 O1A D:TPP601 2.3 54.1 1.0 O D:GLY467 2.3 55.0 1.0 OD1 D:ASN465 2.3 55.8 1.0 O3B D:TPP601 2.4 46.6 1.0 O D:HOH737 2.6 51.9 1.0 CG D:ASP438 3.2 53.1 1.0 CG D:ASN465 3.2 53.8 1.0 PA D:TPP601 3.5 52.2 1.0 OD2 D:ASP438 3.5 50.2 1.0 C D:GLY467 3.5 55.0 1.0 O3A D:TPP601 3.6 49.3 1.0 PB D:TPP601 3.6 48.5 1.0 ND2 D:ASN465 3.6 50.0 1.0 N D:ASP438 3.8 51.2 1.0 N D:GLY467 4.1 56.4 1.0 N D:ASN465 4.2 57.0 1.0 O D:LEU463 4.3 56.2 1.0 N D:GLY469 4.4 50.6 1.0 O2B D:TPP601 4.4 54.3 1.0 O7 D:TPP601 4.4 54.0 1.0 CA D:GLY467 4.4 54.1 1.0 CB D:ASP438 4.4 53.0 1.0 N D:GLY468 4.5 53.7 1.0 N D:LEU439 4.5 55.0 1.0 CA D:GLY468 4.5 50.8 1.0 CB D:ASN465 4.5 59.2 1.0 CA D:GLY437 4.6 46.2 1.0 O2A D:TPP601 4.6 54.3 1.0 N D:ASP466 4.6 56.3 1.0 CA D:ASP438 4.6 50.4 1.0 C D:GLY437 4.7 51.5 1.0 CA D:ASN465 4.7 58.6 1.0 O1B D:TPP601 4.7 53.5 1.0 C D:ASN465 4.7 55.2 1.0 CG D:LEU439 4.9 57.9 1.0 C D:GLY468 5.0 55.9 1.0

T.Stanborough, N.A.T.Ho, W.Jiao, E.W.Akazong, G.Bashiri, S.S.Dawes, E.M.M.Bulloch, J.M.Johnston. 1,4-Dihydroxy-2-Naphthoic Acid Is An Allosteric Inhibitor of Staphylococcus Aureus Mend To Be Published.