Calcium in PDB 1h5e: X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose)

All present enzymatic activity of X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose):
1.11.1.7;

The structure of X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose), PDB code: 1h5e was solved by G.I.Berglund, G.H.Carlsson, J.Hajdu, A.T.Smith, H.Szoke, A.Henriksen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.60 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.318, 67.392, 117.467, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.3

The structure of X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Calcium atom in the X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose) (pdb code 1h5e). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose), PDB code: 1h5e:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:8.8 occ:1.00 O A:ASP43 2.3 9.9 1.0 O A:VAL46 2.3 10.3 1.0 OD1 A:ASP50 2.3 9.3 1.0 OD1 A:ASP43 2.4 11.9 1.0 O A:HOH2111 2.4 8.0 1.0 OG A:SER52 2.5 10.4 1.0 O A:GLY48 2.5 10.9 1.0 C A:ASP43 3.2 8.9 1.0 CG A:ASP50 3.5 11.5 1.0 C A:VAL46 3.5 9.4 1.0 CG A:ASP43 3.5 13.3 1.0 CB A:SER52 3.6 9.3 1.0 CA A:ASP43 3.7 9.6 1.0 C A:GLY48 3.7 9.0 1.0 N A:SER52 3.9 10.7 1.0 N A:ASP50 4.0 10.2 1.0 OD2 A:ASP50 4.0 9.4 1.0 CB A:VAL46 4.2 8.0 1.0 CB A:ASP43 4.2 10.9 1.0 CA A:VAL46 4.2 9.2 1.0 N A:GLY48 4.3 9.2 1.0 CA A:SER52 4.3 10.3 1.0 N A:VAL46 4.4 8.2 1.0 N A:CYS44 4.4 8.8 1.0 OD2 A:ASP43 4.4 11.7 1.0 C A:ASN47 4.4 11.4 1.0 N A:ILE53 4.4 11.5 1.0 N A:ASN47 4.5 10.3 1.0 N A:ALA51 4.6 8.8 1.0 CA A:GLY48 4.6 8.9 1.0 OE1 A:GLU64 4.6 10.2 1.0 CB A:ASP50 4.6 8.3 1.0 N A:CYS49 4.6 8.7 1.0 CA A:CYS49 4.7 8.6 1.0 OE2 A:GLU64 4.7 9.6 1.0 CA A:ASP50 4.7 9.8 1.0 CB A:ASN47 4.7 11.4 1.0 O A:HIS42 4.7 10.4 1.0 CA A:ASN47 4.8 11.0 1.0 C A:ASP50 4.8 9.9 1.0 C A:SER52 4.8 10.9 1.0 CA A:CYS44 4.8 7.8 1.0 O A:ASN47 4.8 11.8 1.0 C A:CYS49 4.9 10.0 1.0 CG1 A:VAL46 4.9 10.7 1.0 C A:ALA51 5.0 11.2 1.0

Calcium binding site 2 out of 2 in the X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Induced Reduction of Horseradish Peroxidase C1A Compound III (11-22% Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:12.4 occ:1.00 OD2 A:ASP222 2.3 12.6 1.0 O A:THR171 2.3 10.4 1.0 OG1 A:THR225 2.4 13.9 1.0 O A:ILE228 2.4 14.4 1.0 O A:THR225 2.5 13.4 1.0 OG1 A:THR171 2.5 12.0 1.0 OD1 A:ASP230 2.5 15.5 1.0 C A:THR171 3.4 11.3 1.0 CG A:ASP222 3.4 10.4 1.0 CG A:ASP230 3.5 14.4 1.0 C A:THR225 3.5 13.7 1.0 CB A:THR225 3.5 14.3 1.0 C A:ILE228 3.6 14.3 1.0 CB A:THR171 3.6 10.9 1.0 OD2 A:ASP230 3.8 16.1 1.0 CA A:THR171 3.8 10.8 1.0 CB A:ASP222 3.9 11.2 1.0 CA A:THR225 4.0 13.2 1.0 N A:ASP230 4.1 14.1 1.0 CG2 A:THR171 4.2 10.5 1.0 N A:THR225 4.3 13.9 1.0 N A:ILE228 4.3 13.7 1.0 CA A:ILE228 4.4 14.8 1.0 OD1 A:ASP222 4.4 12.2 1.0 CB A:LYS232 4.4 15.0 1.0 N A:PHE172 4.5 11.8 1.0 CB A:ILE228 4.6 16.5 1.0 O A:ASP230 4.6 13.2 1.0 N A:PHE229 4.6 14.0 1.0 N A:PRO226 4.6 13.5 1.0 CB A:ASP230 4.7 14.3 1.0 CA A:PHE229 4.8 12.6 1.0 CG2 A:THR225 4.8 16.2 1.0 CG A:LYS232 4.8 18.9 1.0 CA A:ASP230 4.8 14.0 1.0 C A:PHE229 4.9 14.0 1.0 C A:ASP230 4.9 14.2 1.0 CA A:PHE172 5.0 11.2 1.0

G.I.Berglund, G.H.Carlsson, A.T.Smith, H.Szoke, A.Henriksen, J.Hajdu. The Catalytic Pathway of Horseradish Peroxidase at High Resolution Nature V. 417 463 2002.
ISSN: ISSN 0028-0836
PubMed: 12024218
DOI: 10.1038/417463A