Calcium in PDB 3fxs: 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: 3fxs 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 / 1.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.183, 93.183, 128.952, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 23.1

The structure of Metal Exchange in Thermolysin also contains other interesting chemical elements:

Ruthenium

(Ru)

1 atom

The binding sites of Calcium atom in the Metal Exchange in Thermolysin (pdb code 3fxs). 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: 3fxs:
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 O A:GLU187 2.3 14.2 1.0 OD2 A:ASP138 2.4 14.9 1.0 OE1 A:GLU177 2.4 13.2 1.0 O A:HOH2307 2.4 14.8 1.0 OD1 A:ASP185 2.5 15.7 1.0 OE2 A:GLU190 2.5 15.2 1.0 OE1 A:GLU190 2.5 13.8 1.0 OE2 A:GLU177 2.7 15.7 1.0 CD A:GLU190 2.8 13.6 1.0 CD A:GLU177 2.9 17.4 1.0 C A:GLU187 3.4 13.7 1.0 CG A:ASP138 3.4 16.3 1.0 CG A:ASP185 3.5 17.8 1.0 OD2 A:ASP185 3.8 17.2 1.0 CA A:CA2001 3.8 18.3 1.0 CB A:ASP138 4.0 12.6 1.0 O A:ASP185 4.1 15.3 1.0 N A:GLU187 4.2 16.7 1.0 N A:ILE188 4.2 15.4 1.0 CA A:ILE188 4.3 13.2 1.0 CA A:GLU187 4.3 18.1 1.0 CG A:GLU190 4.3 17.7 1.0 OD1 A:ASP138 4.3 18.6 1.0 CG A:GLU177 4.4 16.3 1.0 N A:GLY189 4.4 12.4 1.0 O A:HOH2140 4.5 18.1 1.0 C A:ASP185 4.5 18.4 1.0 CB A:GLU187 4.6 18.6 1.0 CB A:ASP185 4.8 14.1 1.0 C A:ILE188 4.8 14.4 1.0 N A:ASP185 4.8 16.4 1.0 CB A:GLU177 4.9 12.4 1.0 CA A:ASP185 4.9 15.4 1.0 O A:HOH2308 5.0 19.1 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:18.3 occ:1.00 OE2 A:GLU190 2.3 15.2 1.0 O A:HOH2306 2.3 19.9 1.0 O A:HOH2308 2.3 19.1 1.0 O A:ASN183 2.3 19.2 1.0 OD2 A:ASP185 2.3 17.2 1.0 OE2 A:GLU177 2.5 15.7 1.0 CG A:ASP185 3.2 17.8 1.0 CD A:GLU190 3.3 13.6 1.0 CD A:GLU177 3.3 17.4 1.0 C A:ASN183 3.5 18.5 1.0 OD1 A:ASP185 3.7 15.7 1.0 OE1 A:GLU177 3.8 13.2 1.0 CG A:GLU190 3.8 17.7 1.0 CA A:CA2000 3.8 15.6 1.0 OD2 A:ASP191 4.1 20.6 1.0 CB A:ASN183 4.1 20.9 1.0 CA A:PRO184 4.1 13.7 1.0 OD1 A:ASP191 4.2 22.0 1.0 N A:ASP185 4.2 16.4 1.0 CG A:GLU177 4.3 16.3 1.0 OE1 A:GLU190 4.3 13.8 1.0 C A:PRO184 4.3 21.9 1.0 N A:PRO184 4.3 18.4 1.0 O A:LYS182 4.3 22.7 1.0 CB A:ASP185 4.4 14.1 1.0 CG A:ASP191 4.4 21.7 1.0 CA A:ASN183 4.5 23.0 1.0 CA A:ASP185 4.9 15.4 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:14.2 occ:1.00 O A:GLN61 2.3 15.2 1.0 O A:HOH2311 2.3 15.5 1.0 OD1 A:ASP57 2.4 14.0 1.0 OD1 A:ASP59 2.4 17.4 1.0 O A:HOH2141 2.4 17.5 1.0 O A:HOH2310 2.4 17.9 1.0 OD2 A:ASP57 2.6 14.2 1.0 CG A:ASP57 2.8 14.6 1.0 CG A:ASP59 3.4 21.1 1.0 C A:GLN61 3.5 10.0 1.0 OD2 A:ASP59 3.8 19.1 1.0 N A:GLN61 3.9 14.4 1.0 O A:HOH2309 4.0 19.4 1.0 CA A:GLN61 4.1 12.9 1.0 CB A:ASP57 4.3 12.7 1.0 N A:ASP59 4.3 15.8 1.0 CB A:GLN61 4.3 14.8 1.0 O A:HOH2264 4.4 36.6 1.0 O A:HOH2233 4.5 23.8 1.0 O A:HOH2119 4.5 16.6 1.0 N A:PHE62 4.6 11.5 1.0 CB A:ASP59 4.6 13.2 1.0 N A:ASN60 4.6 13.5 1.0 O A:HOH2111 4.6 12.4 1.0 OD2 A:ASP67 4.7 14.8 1.0 N A:ALA58 4.7 14.4 1.0 CA A:PHE62 4.8 12.2 1.0 CA A:ASP59 4.8 16.4 1.0 C A:ASP59 4.9 14.0 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:HOH2312 2.3 25.2 1.0 O A:ILE197 2.3 24.4 1.0 O A:TYR193 2.4 20.5 1.0 O A:THR194 2.4 22.9 1.0 O A:HOH2305 2.4 18.2 1.0 OG1 A:THR194 2.5 19.6 1.0 OD1 A:ASP200 2.5 18.8 1.0 C A:THR194 3.2 23.0 1.0 C A:TYR193 3.4 17.9 1.0 CG A:ASP200 3.5 19.9 1.0 C A:ILE197 3.5 27.9 1.0 CB A:THR194 3.5 20.6 1.0 CA A:THR194 3.7 25.1 1.0 OD2 A:ASP200 3.8 21.3 1.0 N A:THR194 4.0 18.9 1.0 N A:PRO195 4.2 17.7 1.0 N A:ILE197 4.2 29.8 1.0 CA A:ILE197 4.3 26.9 1.0 CB A:ILE197 4.4 29.0 1.0 N A:SER198 4.5 23.1 1.0 CA A:TYR193 4.5 15.5 1.0 CD2 A:TYR193 4.6 19.5 1.0 CA A:SER198 4.6 26.0 1.0 CA A:PRO195 4.6 22.0 1.0 O A:ASP200 4.6 19.9 1.0 O A:GLU190 4.6 18.2 1.0 CB A:TYR193 4.6 17.3 1.0 N A:ASP200 4.7 18.2 1.0 CG2 A:THR194 4.8 19.8 1.0 CB A:ASP200 4.8 19.9 1.0 C A:ASP200 4.9 15.7 1.0 C A:PRO195 5.0 25.5 1.0 C A:SER198 5.0 28.5 1.0

L.Englert, D.Sun, U.Koert, A.Heine, G.Klebe. Metal Exchange in Thermolysin To Be Published.