Calcium in PDB 1fjo: Thermolysin (60% Acetone Soaked Crystals)

All present enzymatic activity of Thermolysin (60% Acetone Soaked Crystals):
3.4.24.27;

The structure of Thermolysin (60% Acetone Soaked Crystals), PDB code: 1fjo was solved by A.C.English, C.R.Groom, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.00
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.080, 94.080, 131.240, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 20.7

The structure of Thermolysin (60% Acetone Soaked Crystals) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin (60% Acetone Soaked Crystals) (pdb code 1fjo). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Thermolysin (60% Acetone Soaked Crystals), PDB code: 1fjo:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin (60% Acetone Soaked Crystals)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thermolysin (60% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:20.1 occ:1.00 OD2 A:ASP138 2.6 18.7 1.0 O A:GLU187 2.6 14.5 1.0 OD1 A:ASP185 2.6 16.5 1.0 OE1 A:GLU190 2.6 14.3 1.0 OE1 A:GLU177 2.7 20.3 1.0 OE2 A:GLU190 2.7 14.8 1.0 O A:HOH523 2.7 17.7 1.0 OE2 A:GLU177 2.9 15.8 1.0 CD A:GLU190 3.1 26.1 1.0 CD A:GLU177 3.2 21.9 1.0 CG A:ASP138 3.5 21.1 1.0 CG A:ASP185 3.6 26.3 1.0 C A:GLU187 3.7 17.3 1.0 CA A:CA502 3.8 23.5 1.0 OD2 A:ASP185 3.8 16.9 1.0 CB A:ASP138 4.0 16.6 1.0 N A:GLU187 4.2 21.1 1.0 O A:ASP185 4.2 20.5 1.0 CA A:ILE188 4.3 15.0 1.0 OD1 A:ASP138 4.4 18.5 1.0 O A:HOH632 4.4 39.9 1.0 CA A:GLU187 4.4 17.9 1.0 N A:ILE188 4.4 16.8 1.0 N A:GLY189 4.5 18.2 1.0 CG A:GLU190 4.6 18.3 1.0 CG A:GLU177 4.6 16.2 1.0 O A:HOH538 4.6 22.8 1.0 CB A:GLU187 4.6 18.4 1.0 C A:ASP185 4.6 21.4 1.0 N A:ASP185 4.8 18.7 1.0 C A:ILE188 4.8 17.5 1.0 N A:GLU190 4.9 16.1 1.0 CB A:ASP185 4.9 18.1 1.0 CB A:GLU177 5.0 17.9 1.0

Calcium binding site 2 out of 4 in the Thermolysin (60% Acetone Soaked Crystals)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Thermolysin (60% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:23.5 occ:1.00 OD2 A:ASP185 2.5 16.9 1.0 OE2 A:GLU190 2.5 14.8 1.0 OE2 A:GLU177 2.5 15.8 1.0 O A:ASN183 2.6 23.7 1.0 O A:HOH522 2.9 22.7 1.0 O A:HOH539 2.9 27.4 1.0 CD A:GLU177 3.3 21.9 1.0 CG A:ASP185 3.4 26.3 1.0 CD A:GLU190 3.4 26.1 1.0 OD1 A:ASP185 3.7 16.5 1.0 C A:ASN183 3.7 26.8 1.0 OE1 A:GLU177 3.8 20.3 1.0 CA A:CA501 3.8 20.1 1.0 O A:LYS182 3.8 26.3 1.0 CG A:GLU190 4.1 18.3 1.0 N A:ASP185 4.1 18.7 1.0 CA A:PRO184 4.2 22.1 1.0 C A:PRO184 4.2 24.7 1.0 OD2 A:ASP191 4.3 21.3 1.0 OE1 A:GLU190 4.3 14.3 1.0 OD1 A:ASP191 4.3 22.6 1.0 CB A:ASN183 4.3 36.2 1.0 CG A:GLU177 4.4 16.2 1.0 N A:PRO184 4.4 26.7 1.0 CB A:ASP185 4.4 18.1 1.0 O A:HOH632 4.7 39.9 1.0 CA A:ASN183 4.7 24.7 1.0 CG A:ASP191 4.7 25.5 1.0 CA A:ASP185 4.9 18.7 1.0 C A:LYS182 4.9 27.4 1.0 O A:PRO184 5.0 21.5 1.0

Calcium binding site 3 out of 4 in the Thermolysin (60% Acetone Soaked Crystals)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Thermolysin (60% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:22.5 occ:1.00 O A:GLN61 2.5 18.2 1.0 OD1 A:ASP59 2.6 17.9 1.0 OD1 A:ASP57 2.6 17.0 1.0 OD2 A:ASP57 2.7 18.6 1.0 O A:HOH536 2.8 18.9 1.0 O A:HOH525 2.8 29.6 1.0 O A:HOH556 2.9 25.8 1.0 CG A:ASP57 3.1 22.9 1.0 CG A:ASP59 3.5 26.9 1.0 C A:GLN61 3.7 22.5 1.0 OD2 A:ASP59 3.8 22.3 1.0 N A:GLN61 3.9 18.2 1.0 O A:HOH561 4.0 36.5 1.0 CA A:GLN61 4.2 20.3 1.0 N A:ASP59 4.3 18.9 1.0 CB A:GLN61 4.3 22.9 1.0 CB A:ASP57 4.5 16.5 1.0 N A:ASN60 4.6 18.2 1.0 N A:PHE62 4.6 17.7 1.0 OD2 A:ASP67 4.7 18.9 1.0 CA A:PHE62 4.7 16.6 1.0 O A:HOH518 4.7 17.8 1.0 O A:HOH553 4.7 23.2 1.0 CB A:ASP59 4.7 17.6 1.0 N A:ALA58 4.7 16.5 1.0 CA A:ASP59 4.8 19.6 1.0 C A:ASP59 4.8 19.6 1.0

Calcium binding site 4 out of 4 in the Thermolysin (60% Acetone Soaked Crystals)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Thermolysin (60% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:26.1 occ:1.00 OD1 A:ASP200 2.6 21.8 1.0 O A:ILE197 2.6 29.8 1.0 O A:TYR193 2.7 17.1 1.0 O A:THR194 2.7 24.6 1.0 OG1 A:THR194 2.8 26.2 1.0 O A:HOH574 2.9 27.7 1.0 O A:HOH547 3.0 33.5 1.0 C A:THR194 3.4 25.6 1.0 CG A:ASP200 3.6 22.5 1.0 C A:TYR193 3.7 21.6 1.0 CB A:THR194 3.7 28.4 1.0 C A:ILE197 3.8 38.2 1.0 CA A:THR194 3.9 23.1 1.0 OD2 A:ASP200 3.9 23.0 1.0 N A:THR194 4.0 20.4 1.0 CB A:ILE197 4.3 42.0 1.0 N A:ILE197 4.3 38.0 1.0 CA A:ILE197 4.4 38.2 1.0 N A:PRO195 4.5 27.4 1.0 O A:ASP200 4.5 21.6 1.0 N A:ASP200 4.5 26.0 1.0 CA A:SER198 4.7 36.0 1.0 CD2 A:TYR193 4.7 27.3 1.0 N A:SER198 4.7 35.2 1.0 CA A:TYR193 4.8 18.6 1.0 CB A:TYR193 4.8 20.8 1.0 O A:GLU190 4.8 20.5 1.0 CB A:ASP200 4.8 19.6 1.0 C A:ASP200 4.8 21.5 1.0 CA A:PRO195 4.9 29.9 1.0 C A:SER198 4.9 35.2 1.0 CG2 A:THR194 5.0 24.2 1.0 CG2 A:ILE197 5.0 40.5 1.0

A.C.English, C.R.Groom, R.E.Hubbard. Experimental and Computational Mapping of the Binding Surface of A Crystalline Protein. Protein Eng. V. 14 47 2001.
ISSN: ISSN 0269-2139
PubMed: 11287678
DOI: 10.1093/PROTEIN/14.1.47