Calcium in PDB 1d7w: Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0

All present enzymatic activity of Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0:
1.11.1.7;

The structure of Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0, PDB code: 1d7w was solved by 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)	30.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	111.338, 63.324, 92.263, 90.00, 97.41, 90.00
R / Rfree (%)	21.5 / 27

The structure of Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0 also contains other interesting chemical elements:

Bromine	(Br)	8 atoms
Iron	(Fe)	2 atoms

The binding sites of Calcium atom in the Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0 (pdb code 1d7w). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0, PDB code: 1d7w:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0


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 Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca1600 b:7.6 occ:1.00 O C:PHE170 2.3 8.1 1.0 O C:THR168 2.3 5.2 1.0 OG1 C:THR168 2.4 2.2 1.0 O A:ASP96 2.4 2.8 1.0 OD1 C:ASP172 2.4 3.9 1.0 OD2 A:ASP96 2.5 6.1 1.0 OG C:SER174 2.5 2.0 1.0 C C:THR168 3.3 4.9 1.0 CG C:ASP172 3.4 4.3 1.0 C A:ASP96 3.4 3.2 1.0 C C:PHE170 3.5 7.8 1.0 CB C:SER174 3.5 2.0 1.0 CB C:THR168 3.6 2.0 1.0 CG A:ASP96 3.6 3.9 1.0 OD2 C:ASP172 3.7 6.7 1.0 CA C:THR168 3.9 6.4 1.0 N C:PHE170 3.9 5.7 1.0 C C:SER169 4.1 7.0 1.0 CA A:ASP96 4.1 3.5 1.0 N C:THR168 4.1 4.7 1.0 N C:ASP172 4.2 7.7 1.0 CA C:PHE170 4.2 8.2 1.0 N C:SER174 4.2 4.3 1.0 N C:SER169 4.3 6.7 1.0 CB A:ASP96 4.3 4.5 1.0 O C:SER169 4.3 5.7 1.0 O A:HOH690A 4.4 4.1 1.0 CA C:SER174 4.5 6.1 1.0 N A:LEU97 4.5 3.5 1.0 N C:VAL171 4.5 5.6 1.0 CB C:ASP172 4.6 4.0 1.0 CA C:SER169 4.6 8.5 1.0 OD1 A:ASP96 4.6 2.7 1.0 CG2 C:THR168 4.7 3.8 1.0 CB C:PHE170 4.8 7.5 1.0 CA A:LEU97 4.8 6.2 1.0 CA C:VAL171 4.8 6.1 1.0 CA C:ASP172 4.8 4.9 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0


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 Human Myeloperoxidase Isoform C Complexed with Cyanide and Bromide at pH 4.0 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca2600 b:9.5 occ:1.00 O B:ASP96 2.2 7.5 1.0 O D:THR168 2.2 7.8 1.0 OG D:SER174 2.2 8.3 1.0 OG1 D:THR168 2.3 6.5 1.0 O D:PHE170 2.4 9.9 1.0 OD1 D:ASP172 2.5 10.8 1.0 OD2 B:ASP96 2.6 10.8 1.0 C D:THR168 3.2 6.4 1.0 CB D:SER174 3.3 9.7 1.0 C B:ASP96 3.4 6.6 1.0 CG D:ASP172 3.5 11.9 1.0 CB D:THR168 3.5 6.9 1.0 C D:PHE170 3.6 8.4 1.0 CG B:ASP96 3.7 11.8 1.0 CA D:THR168 3.8 8.8 1.0 OD2 D:ASP172 3.9 14.0 1.0 N D:PHE170 4.0 5.4 1.0 C D:SER169 4.1 6.5 1.0 CA B:ASP96 4.1 7.5 1.0 N D:SER174 4.1 8.1 1.0 N D:THR168 4.1 7.8 1.0 N D:ASP172 4.2 10.2 1.0 N D:SER169 4.2 8.5 1.0 O D:SER169 4.2 7.0 1.0 CA D:PHE170 4.3 7.7 1.0 CA D:SER174 4.3 8.0 1.0 O D:HOH690B 4.4 2.7 1.0 CB B:ASP96 4.4 10.2 1.0 N B:LEU97 4.5 6.5 1.0 OD1 B:ASP96 4.6 8.4 1.0 CA D:SER169 4.6 8.3 1.0 N D:VAL171 4.6 11.0 1.0 CG2 D:THR168 4.7 5.6 1.0 CB D:ASP172 4.7 9.9 1.0 CA B:LEU97 4.7 7.3 1.0 CA D:VAL171 4.8 10.5 1.0 CA D:ASP172 4.9 10.7 1.0 CB D:PHE170 4.9 8.2 1.0 N D:ALA173 5.0 9.2 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