Calcium in PDB 1dnu: Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex

All present enzymatic activity of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex:
1.11.1.7;

The structure of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex, PDB code: 1dnu was solved by M.Blair-Johnson, T.J.Fiedler, R.E.Fenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.240, 63.870, 92.620, 90.00, 97.54, 90.00
R / Rfree (%)	17.8 / 21

The structure of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Calcium atom in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex (pdb code 1dnu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex, PDB code: 1dnu:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca1 b:10.3 occ:1.00 O A:ASP96 2.3 7.4 1.0 O C:PHE170 2.4 6.8 1.0 O C:THR168 2.4 7.9 1.0 OG1 C:THR168 2.5 6.1 1.0 OG C:SER174 2.5 6.5 1.0 OD1 C:ASP172 2.5 5.4 1.0 OD2 A:ASP96 2.5 8.9 1.0 C C:THR168 3.3 6.1 1.0 C A:ASP96 3.4 6.4 1.0 CB C:SER174 3.5 6.0 1.0 CG C:ASP172 3.5 8.4 1.0 C C:PHE170 3.5 6.9 1.0 CG A:ASP96 3.6 8.4 1.0 CB C:THR168 3.7 5.0 1.0 N C:PHE170 3.9 6.6 1.0 CA C:THR168 4.0 5.9 1.0 OD2 C:ASP172 4.0 5.7 1.0 CA A:ASP96 4.1 4.7 1.0 C C:SER169 4.1 8.6 1.0 N C:THR168 4.2 6.9 1.0 N C:ASP172 4.2 7.2 1.0 N C:SER174 4.2 7.5 1.0 CA C:PHE170 4.3 8.4 1.0 N C:SER169 4.3 6.5 1.0 CB A:ASP96 4.3 6.9 1.0 O C:SER169 4.4 7.7 1.0 N A:LEU97 4.4 6.8 1.0 CA C:SER174 4.5 7.5 1.0 OD1 A:ASP96 4.6 5.6 1.0 O C:HOH671 4.6 7.5 1.0 CA C:SER169 4.6 8.0 1.0 N C:VAL171 4.6 6.9 1.0 CA A:LEU97 4.7 7.5 1.0 CB C:ASP172 4.7 6.7 1.0 CG2 C:THR168 4.8 7.0 1.0 CA C:VAL171 4.8 7.3 1.0 CB C:PHE170 4.9 7.0 1.0 CA C:ASP172 4.9 5.7 1.0

Calcium binding site 2 out of 2 in the Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structural Analyses of Human Myeloperoxidase-Thiocyanate Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca2 b:9.2 occ:1.00 O B:ASP96 2.3 6.5 1.0 O D:THR168 2.4 7.7 1.0 O D:PHE170 2.4 7.2 1.0 OG D:SER174 2.4 11.6 1.0 OD2 B:ASP96 2.5 9.7 1.0 OG1 D:THR168 2.5 9.9 1.0 OD1 D:ASP172 2.5 10.7 1.0 C D:THR168 3.3 7.7 1.0 C B:ASP96 3.4 9.0 1.0 CB D:SER174 3.4 9.5 1.0 CG D:ASP172 3.5 13.2 1.0 CG B:ASP96 3.6 8.7 1.0 C D:PHE170 3.6 5.8 1.0 CB D:THR168 3.8 7.4 1.0 CA D:THR168 4.0 8.2 1.0 N D:PHE170 4.0 7.7 1.0 OD2 D:ASP172 4.0 12.7 1.0 CA B:ASP96 4.1 8.7 1.0 N D:SER174 4.1 8.7 1.0 C D:SER169 4.2 9.4 1.0 N D:ASP172 4.2 9.7 1.0 N D:THR168 4.2 8.5 1.0 CB B:ASP96 4.3 7.6 1.0 N D:SER169 4.3 8.9 1.0 CA D:PHE170 4.3 6.7 1.0 CA D:SER174 4.4 9.4 1.0 O D:SER169 4.5 9.3 1.0 N B:LEU97 4.5 6.9 1.0 OD1 B:ASP96 4.5 8.5 1.0 O B:HOH481 4.6 7.6 1.0 CA D:SER169 4.6 10.2 1.0 N D:VAL171 4.6 5.5 1.0 CB D:ASP172 4.7 10.4 1.0 CA B:LEU97 4.7 9.0 1.0 CG2 D:THR168 4.8 7.3 1.0 CA D:VAL171 4.8 8.4 1.0 CA D:ASP172 4.9 10.9 1.0 N D:ALA173 4.9 11.0 1.0 CB D:PHE170 5.0 8.4 1.0

M.Blair-Johnson, T.Fiedler, R.Fenna. Human Myeloperoxidase: Structure of A Cyanide Complex and Its Interaction with Bromide and Thiocyanate Substrates at 1.9 A Resolution. Biochemistry V. 40 13990 2001.
ISSN: ISSN 0006-2960
PubMed: 11705390
DOI: 10.1021/BI0111808