Calcium in PDB 1fjq: Thermolysin (70% Acetone Soaked Crystals)

All present enzymatic activity of Thermolysin (70% Acetone Soaked Crystals):
3.4.24.27;

The structure of Thermolysin (70% Acetone Soaked Crystals), PDB code: 1fjq 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)	1.79 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.380, 94.380, 131.710, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 20.3

The structure of Thermolysin (70% Acetone Soaked Crystals) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin (70% Acetone Soaked Crystals) (pdb code 1fjq). 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 (70% Acetone Soaked Crystals), PDB code: 1fjq:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin (70% 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 (70% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:11.0 occ:1.00 O A:HOH523 2.5 17.2 1.0 OD2 A:ASP138 2.6 14.4 1.0 OD1 A:ASP185 2.6 15.2 1.0 O A:GLU187 2.6 14.8 1.0 OE1 A:GLU190 2.7 13.4 1.0 OE1 A:GLU177 2.7 14.5 1.0 OE2 A:GLU190 2.7 19.4 1.0 OE2 A:GLU177 2.8 15.2 1.0 CD A:GLU190 3.1 20.3 1.0 CD A:GLU177 3.2 14.4 1.0 CG A:ASP138 3.5 15.6 1.0 CG A:ASP185 3.6 21.4 1.0 C A:GLU187 3.7 13.1 1.0 CA A:CA503 3.9 14.8 1.0 OD2 A:ASP185 3.9 18.2 1.0 CB A:ASP138 4.0 11.3 1.0 N A:GLU187 4.2 14.3 1.0 O A:ASP185 4.3 14.8 1.0 O A:HOH631 4.3 31.4 1.0 CA A:ILE188 4.3 12.0 1.0 OD1 A:ASP138 4.3 15.7 1.0 CA A:GLU187 4.4 15.8 1.0 N A:ILE188 4.4 13.9 1.0 N A:GLY189 4.5 12.1 1.0 CG A:GLU190 4.6 16.1 1.0 CG A:GLU177 4.6 13.2 1.0 O A:HOH538 4.6 17.6 1.0 CB A:GLU187 4.6 18.8 1.0 C A:ASP185 4.7 15.3 1.0 C A:ILE188 4.8 11.5 1.0 N A:ASP185 4.8 13.9 1.0 O A:HOH539 4.9 52.2 1.0 CB A:ASP185 4.9 14.4 1.0 N A:GLU190 5.0 12.9 1.0

Calcium binding site 2 out of 4 in the Thermolysin (70% 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 (70% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:14.8 occ:1.00 O A:HOH539 2.5 52.2 1.0 O A:ASN183 2.6 21.0 1.0 OD2 A:ASP185 2.6 18.2 1.0 OE2 A:GLU190 2.7 19.4 1.0 OE2 A:GLU177 2.7 15.2 1.0 CG A:ASP185 3.5 21.4 1.0 CD A:GLU177 3.5 14.4 1.0 CD A:GLU190 3.5 20.3 1.0 C A:ASN183 3.8 22.1 1.0 OD1 A:ASP185 3.8 15.2 1.0 O A:LYS182 3.8 23.9 1.0 CA A:CA502 3.9 11.0 1.0 OE1 A:GLU177 4.0 14.5 1.0 CG A:GLU190 4.0 16.1 1.0 OD1 A:ASP191 4.2 18.7 1.0 OD2 A:ASP191 4.2 18.4 1.0 CB A:ASN183 4.2 28.0 1.0 N A:ASP185 4.3 13.9 1.0 O A:HOH697 4.3 37.4 1.0 CA A:PRO184 4.3 18.5 1.0 O A:HOH522 4.3 58.9 1.0 C A:PRO184 4.4 19.9 1.0 CG A:GLU177 4.4 13.2 1.0 OE1 A:GLU190 4.4 13.4 1.0 N A:PRO184 4.5 20.5 1.0 CB A:ASP185 4.6 14.4 1.0 O A:HOH631 4.6 31.4 1.0 CG A:ASP191 4.6 20.4 1.0 CA A:ASN183 4.7 21.3 1.0 C A:LYS182 4.9 24.6 1.0

Calcium binding site 3 out of 4 in the Thermolysin (70% 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 (70% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:12.9 occ:1.00 O A:HOH536 2.4 20.1 1.0 O A:HOH525 2.5 28.2 1.0 O A:GLN61 2.5 16.5 1.0 OD1 A:ASP59 2.6 16.9 1.0 O A:HOH556 2.6 33.4 1.0 OD1 A:ASP57 2.6 16.3 1.0 OD2 A:ASP57 2.7 16.1 1.0 CG A:ASP57 3.1 17.2 1.0 CG A:ASP59 3.6 21.8 1.0 C A:GLN61 3.7 14.1 1.0 OD2 A:ASP59 3.9 20.2 1.0 O A:HOH561 4.0 26.4 1.0 N A:GLN61 4.0 13.0 1.0 N A:ASP59 4.3 15.8 1.0 CA A:GLN61 4.3 13.6 1.0 CB A:GLN61 4.4 17.1 1.0 O A:HOH606 4.5 37.3 1.0 CB A:ASP57 4.6 11.5 1.0 O A:HOH553 4.6 21.6 1.0 O A:HOH518 4.6 13.0 1.0 N A:PHE62 4.7 13.3 1.0 O A:HOH666 4.7 58.6 1.0 N A:ASN60 4.7 13.1 1.0 CB A:ASP59 4.7 14.8 1.0 OD2 A:ASP67 4.7 13.1 1.0 N A:ALA58 4.8 13.5 1.0 CA A:PHE62 4.8 12.5 1.0 CA A:ASP59 4.8 15.3 1.0 C A:ASP59 4.9 15.2 1.0

Calcium binding site 4 out of 4 in the Thermolysin (70% 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 (70% Acetone Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca505 b:17.9 occ:1.00 O A:HOH547 2.4 63.7 1.0 O A:HOH574 2.4 29.8 1.0 O A:TYR193 2.7 17.7 1.0 O A:ILE197 2.7 30.7 1.0 O A:THR194 2.7 23.9 1.0 OD1 A:ASP200 2.8 25.1 1.0 OG1 A:THR194 3.0 24.8 1.0 C A:THR194 3.5 22.1 1.0 C A:TYR193 3.7 18.9 1.0 CB A:THR194 3.7 22.1 1.0 CG A:ASP200 3.8 21.6 1.0 CA A:THR194 3.8 20.0 1.0 C A:ILE197 3.9 32.8 1.0 N A:THR194 4.0 18.4 1.0 OD2 A:ASP200 4.1 22.5 1.0 N A:ILE197 4.4 34.2 1.0 CB A:ILE197 4.4 33.4 1.0 N A:PRO195 4.5 22.8 1.0 CA A:ILE197 4.5 32.4 1.0 O A:ASP200 4.5 19.2 1.0 N A:ASP200 4.6 21.6 1.0 O A:HOH677 4.6 53.9 1.0 CA A:SER198 4.7 32.5 1.0 O A:GLU190 4.7 17.4 1.0 O A:HOH694 4.8 56.2 1.0 CA A:TYR193 4.8 16.9 1.0 N A:SER198 4.8 33.4 1.0 CD2 A:TYR193 4.8 23.7 1.0 CB A:TYR193 4.8 17.7 1.0 C A:ASP200 4.9 19.1 1.0 CA A:PRO195 4.9 25.6 1.0 CG2 A:ILE197 4.9 31.8 1.0 CB A:ASP200 5.0 18.9 1.0 C A:SER198 5.0 31.0 1.0 N A:GLY199 5.0 27.9 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