Calcium in PDB 2wi0: Dipeptide Inhibitors of Thermolysin

All present enzymatic activity of Dipeptide Inhibitors of Thermolysin:
3.4.24.27;

The structure of Dipeptide Inhibitors of Thermolysin, PDB code: 2wi0 was solved by B.A.Lund, I.Leiros, H.-K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.710, 92.710, 127.600, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 21.9

The structure of Dipeptide Inhibitors of Thermolysin also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Dipeptide Inhibitors of Thermolysin (pdb code 2wi0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Dipeptide Inhibitors of Thermolysin, PDB code: 2wi0:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Dipeptide Inhibitors of Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Dipeptide Inhibitors of Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1318 b:14.6 occ:1.00 O A:GLU187 2.3 13.5 1.0 O A:HOH2216 2.4 13.0 1.0 OE1 A:GLU190 2.4 13.3 1.0 OD2 A:ASP138 2.5 11.4 1.0 OE1 A:GLU177 2.5 9.9 1.0 OD1 A:ASP185 2.5 10.4 1.0 OE2 A:GLU190 2.5 15.2 1.0 CD A:GLU190 2.8 15.3 1.0 OE2 A:GLU177 2.9 10.9 1.0 CD A:GLU177 3.0 12.0 1.0 CG A:ASP138 3.4 13.1 1.0 C A:GLU187 3.4 14.4 1.0 CG A:ASP185 3.5 13.9 1.0 OD2 A:ASP185 3.8 11.8 1.0 CA A:CA1319 3.8 15.7 1.0 CB A:ASP138 4.0 12.0 1.0 O A:ASP185 4.2 15.8 1.0 N A:ILE188 4.2 14.3 1.0 N A:GLU187 4.3 14.1 1.0 CA A:ILE188 4.3 14.7 1.0 OD1 A:ASP138 4.3 12.3 1.0 CG A:GLU190 4.3 13.8 1.0 CA A:GLU187 4.4 14.7 1.0 N A:GLY189 4.5 14.9 1.0 CG A:GLU177 4.5 10.9 1.0 O A:HOH2192 4.6 14.2 1.0 C A:ASP185 4.6 15.9 1.0 CB A:GLU187 4.7 15.2 1.0 CB A:ASP185 4.8 15.3 1.0 N A:ASP185 4.8 16.3 1.0 C A:ILE188 4.8 15.0 1.0 O A:HOH2220 4.9 14.0 1.0 CB A:GLU177 5.0 12.8 1.0 CA A:ASP185 5.0 16.0 1.0 N A:GLU190 5.0 14.4 1.0

Calcium binding site 2 out of 4 in the Dipeptide Inhibitors of Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Dipeptide Inhibitors of Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1319 b:15.7 occ:1.00 OE2 A:GLU190 2.2 15.2 1.0 O A:ASN183 2.3 19.1 1.0 OD2 A:ASP185 2.3 11.8 1.0 O A:HOH2220 2.4 14.0 1.0 OE2 A:GLU177 2.4 10.9 1.0 O A:HOH2221 2.5 15.1 1.0 CD A:GLU177 3.2 12.0 1.0 CD A:GLU190 3.2 15.3 1.0 CG A:ASP185 3.2 13.9 1.0 C A:ASN183 3.5 18.9 1.0 OD1 A:ASP185 3.7 10.4 1.0 OE1 A:GLU177 3.7 9.9 1.0 CG A:GLU190 3.8 13.8 1.0 CA A:CA1318 3.8 14.6 1.0 OD1 A:ASP191 4.1 18.1 1.0 CA A:PRO184 4.2 17.7 1.0 CB A:ASN183 4.2 20.5 1.0 CG A:GLU177 4.2 10.9 1.0 OE1 A:GLU190 4.2 13.3 1.0 N A:ASP185 4.2 16.3 1.0 OD2 A:ASP191 4.3 17.7 1.0 C A:PRO184 4.3 17.2 1.0 N A:PRO184 4.3 18.1 1.0 O A:LYS182 4.3 22.8 1.0 CB A:ASP185 4.4 15.3 1.0 CA A:ASN183 4.5 20.6 1.0 CG A:ASP191 4.5 16.1 1.0 O A:HOH2109 4.6 40.9 1.0 O A:HOH2215 4.6 28.0 1.0 O A:PRO184 4.9 17.2 1.0 CA A:ASP185 4.9 16.0 1.0

Calcium binding site 3 out of 4 in the Dipeptide Inhibitors of Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Dipeptide Inhibitors of Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1320 b:14.3 occ:1.00 O A:GLN61 2.3 11.1 1.0 OD1 A:ASP57 2.3 15.5 1.0 O A:HOH2100 2.3 12.2 1.0 O A:HOH2119 2.4 10.2 1.0 OD1 A:ASP59 2.5 16.3 1.0 O A:HOH2103 2.5 15.6 1.0 OD2 A:ASP57 2.6 14.1 1.0 CG A:ASP57 2.8 14.4 1.0 CG A:ASP59 3.4 16.0 1.0 C A:GLN61 3.5 12.7 1.0 OD2 A:ASP59 3.7 17.1 1.0 N A:GLN61 4.0 13.1 1.0 O A:HOH2112 4.0 18.4 1.0 CA A:GLN61 4.2 13.8 1.0 N A:ASP59 4.3 15.7 1.0 CB A:ASP57 4.3 12.5 1.0 CB A:GLN61 4.4 15.2 1.0 O A:HOH2101 4.5 15.0 1.0 N A:PHE62 4.6 12.0 1.0 OD2 A:ASP67 4.6 12.0 1.0 CB A:ASP59 4.6 16.0 1.0 N A:ASN60 4.6 14.9 1.0 O A:HOH2118 4.6 15.9 1.0 O A:HOH2050 4.7 31.2 1.0 N A:ALA58 4.8 15.4 1.0 CA A:ASP59 4.8 15.7 1.0 CA A:PHE62 4.8 13.2 1.0 C A:ASP59 4.9 15.3 1.0

Calcium binding site 4 out of 4 in the Dipeptide Inhibitors of Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Dipeptide Inhibitors of Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1321 b:17.1 occ:1.00 O A:HOH2219 2.3 15.3 1.0 OG1 A:THR194 2.3 16.3 1.0 OD1 A:ASP200 2.4 22.1 1.0 O A:ILE197 2.4 26.0 1.0 O A:THR194 2.4 18.5 1.0 O A:HOH2226 2.4 31.8 1.0 O A:TYR193 2.4 15.4 1.0 C A:THR194 3.2 18.8 1.0 C A:TYR193 3.4 16.0 1.0 CB A:THR194 3.4 17.5 1.0 CG A:ASP200 3.4 21.4 1.0 C A:ILE197 3.5 26.5 1.0 CA A:THR194 3.6 17.3 1.0 OD2 A:ASP200 3.8 19.4 1.0 N A:THR194 3.9 16.6 1.0 CB A:ILE197 4.2 25.9 1.0 CA A:ILE197 4.2 25.9 1.0 N A:ILE197 4.3 26.1 1.0 N A:PRO195 4.3 19.1 1.0 O A:ASP200 4.4 20.8 1.0 O A:HOH2225 4.4 28.3 1.0 O A:GLU190 4.5 15.1 1.0 CA A:TYR193 4.6 16.4 1.0 N A:SER198 4.6 26.2 1.0 N A:ASP200 4.6 23.4 1.0 O A:HOH2231 4.6 44.4 1.0 CD2 A:TYR193 4.6 20.4 1.0 CG2 A:THR194 4.7 16.9 1.0 CB A:TYR193 4.7 17.3 1.0 CB A:ASP200 4.7 21.6 1.0 CA A:PRO195 4.8 20.3 1.0 CG2 A:ILE197 4.8 25.6 1.0 C A:ASP200 4.8 20.8 1.0 CA A:SER198 4.8 26.3 1.0 C A:SER198 4.9 25.9 1.0 CA A:ASP200 4.9 21.9 1.0

B.A.Lund, I.Leiros, H.-K.S.Leiros. Dipeptide Inhibitors of Thermolysin To Be Published.