Calcium in PDB 3fb0: Metal Exchange in Thermolysin

All present enzymatic activity of Metal Exchange in Thermolysin:
3.4.24.27;

The structure of Metal Exchange in Thermolysin, PDB code: 3fb0 was solved by L.Englert, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.60
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.961, 92.961, 130.658, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 24.6

The binding sites of Calcium atom in the Metal Exchange in Thermolysin (pdb code 3fb0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Metal Exchange in Thermolysin, PDB code: 3fb0:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Metal Exchange in Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Metal Exchange in Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2000 b:15.6 occ:1.00 OD2 A:ASP138 2.3 13.5 1.0 O A:GLU187 2.3 12.9 1.0 OE2 A:GLU190 2.4 14.3 1.0 OD1 A:ASP185 2.5 16.6 1.0 OE1 A:GLU190 2.5 14.8 1.0 OE1 A:GLU177 2.5 13.5 1.0 O A:HOH5126 2.5 13.5 1.0 OE2 A:GLU177 2.7 13.4 1.0 CD A:GLU190 2.8 13.8 1.0 CD A:GLU177 2.9 14.9 1.0 CG A:ASP138 3.4 15.4 1.0 C A:GLU187 3.4 12.6 1.0 CG A:ASP185 3.4 17.9 1.0 OD2 A:ASP185 3.8 19.9 1.0 CA A:CA2001 3.9 21.8 1.0 CB A:ASP138 4.1 12.4 1.0 O A:ASP185 4.1 17.8 1.0 N A:GLU187 4.1 15.3 1.0 OD1 A:ASP138 4.2 14.7 1.0 CA A:GLU187 4.2 18.6 1.0 O A:HOH5057 4.2 19.0 1.0 N A:ILE188 4.2 15.4 1.0 CA A:ILE188 4.3 15.2 1.0 CG A:GLU190 4.3 14.7 1.0 N A:GLY189 4.4 13.2 1.0 CG A:GLU177 4.4 13.0 1.0 CB A:GLU187 4.5 18.1 1.0 C A:ASP185 4.6 19.4 1.0 N A:ASP185 4.6 15.2 1.0 O A:HOH5125 4.7 17.5 1.0 CB A:ASP185 4.7 12.3 1.0 C A:ILE188 4.8 14.8 1.0 CA A:ASP185 4.9 12.5 1.0 N A:GLU190 4.9 15.4 1.0 CB A:GLU177 4.9 12.1 1.0

Calcium binding site 2 out of 4 in the Metal Exchange in Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Metal Exchange in Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2001 b:21.8 occ:1.00 O A:HOH5127 2.2 21.1 1.0 O A:ASN183 2.3 17.3 1.0 OD2 A:ASP185 2.4 19.9 1.0 OE2 A:GLU190 2.4 14.3 1.0 O A:HOH5125 2.4 17.5 1.0 OE2 A:GLU177 2.6 13.4 1.0 CG A:ASP185 3.3 17.9 1.0 CD A:GLU190 3.3 13.8 1.0 CD A:GLU177 3.4 14.9 1.0 C A:ASN183 3.5 20.2 1.0 OD1 A:ASP185 3.8 16.6 1.0 CG A:GLU190 3.8 14.7 1.0 OE1 A:GLU177 3.8 13.5 1.0 CA A:CA2000 3.9 15.6 1.0 O A:HOH5237 4.1 28.6 1.0 N A:ASP185 4.1 15.2 1.0 CA A:PRO184 4.2 13.1 1.0 OD2 A:ASP191 4.2 20.0 1.0 OD1 A:ASP191 4.2 22.9 1.0 CB A:ASN183 4.2 19.3 1.0 C A:PRO184 4.2 26.2 1.0 N A:PRO184 4.3 20.8 1.0 OE1 A:GLU190 4.3 14.8 1.0 CG A:GLU177 4.4 13.0 1.0 CB A:ASP185 4.4 12.3 1.0 CA A:ASN183 4.5 21.3 1.0 CG A:ASP191 4.5 20.2 1.0 O A:PRO184 4.9 23.4 1.0 O A:HOH5057 4.9 19.0 1.0 CA A:ASP185 4.9 12.5 1.0

Calcium binding site 3 out of 4 in the Metal Exchange in Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Metal Exchange in Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2002 b:14.5 occ:1.00 O A:GLN61 2.3 15.5 1.0 OD1 A:ASP57 2.3 11.9 1.0 O A:HOH5216 2.3 15.7 1.0 O A:HOH5129 2.4 16.2 1.0 O A:HOH5128 2.5 17.2 1.0 OD1 A:ASP59 2.5 15.6 1.0 OD2 A:ASP57 2.5 15.2 1.0 CG A:ASP57 2.8 13.3 1.0 C A:GLN61 3.5 14.3 1.0 CG A:ASP59 3.5 20.7 1.0 OD2 A:ASP59 3.8 18.6 1.0 N A:GLN61 4.0 12.3 1.0 O A:HOH5046 4.0 17.4 1.0 CA A:GLN61 4.2 11.9 1.0 CB A:ASP57 4.3 10.2 1.0 N A:ASP59 4.3 17.2 1.0 CB A:GLN61 4.4 19.2 1.0 O A:HOH5008 4.4 14.2 1.0 N A:PHE62 4.5 12.0 1.0 O A:HOH5170 4.5 41.3 1.0 O A:HOH5168 4.5 22.2 1.0 OD2 A:ASP67 4.6 14.5 1.0 N A:ASN60 4.6 14.0 1.0 O A:HOH5230 4.7 32.6 1.0 O A:HOH5004 4.7 14.2 1.0 CB A:ASP59 4.7 15.5 1.0 N A:ALA58 4.7 12.3 1.0 CA A:PHE62 4.8 11.7 1.0 CA A:ASP59 4.9 17.6 1.0 C A:ASP59 4.9 19.1 1.0

Calcium binding site 4 out of 4 in the Metal Exchange in Thermolysin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Metal Exchange in Thermolysin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2003 b:18.4 occ:1.00 O A:ILE197 2.3 25.0 1.0 OD1 A:ASP200 2.4 15.7 1.0 O A:TYR193 2.4 18.0 1.0 O A:HOH5217 2.4 19.1 1.0 O A:THR194 2.4 24.2 1.0 O A:HOH5215 2.4 21.3 1.0 OG1 A:THR194 2.5 22.5 1.0 C A:THR194 3.2 21.7 1.0 CG A:ASP200 3.4 18.2 1.0 C A:TYR193 3.4 18.4 1.0 C A:ILE197 3.5 22.6 1.0 CB A:THR194 3.5 23.3 1.0 CA A:THR194 3.7 23.8 1.0 OD2 A:ASP200 3.7 20.9 1.0 N A:THR194 3.9 17.5 1.0 N A:ILE197 4.2 24.4 1.0 CA A:ILE197 4.2 21.2 1.0 CB A:ILE197 4.3 39.6 1.0 N A:PRO195 4.3 19.7 1.0 O A:ASP200 4.4 20.1 1.0 N A:SER198 4.5 24.9 1.0 CA A:SER198 4.6 25.4 1.0 CA A:TYR193 4.6 13.2 1.0 N A:ASP200 4.6 19.5 1.0 CD2 A:TYR193 4.6 22.6 1.0 O A:GLU190 4.6 16.6 1.0 CB A:TYR193 4.7 14.7 1.0 O A:HOH5183 4.7 27.5 1.0 CB A:ASP200 4.7 22.5 1.0 CA A:PRO195 4.7 21.4 1.0 C A:ASP200 4.8 19.1 1.0 CG2 A:THR194 4.8 17.8 1.0 CG2 A:ILE197 4.8 40.7 1.0 CA A:ASP200 4.9 22.2 1.0 C A:SER198 4.9 28.1 1.0 C A:PRO195 5.0 24.7 1.0

L.Englert, A.Heine, G.Klebe. Metal Exchange in Thermolysin To Be Published.