Calcium in PDB 3fxp: Thermolysin Inhibition

All present enzymatic activity of Thermolysin Inhibition:
3.4.24.27;

The structure of Thermolysin Inhibition, PDB code: 3fxp 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 / 2.05
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.893, 92.893, 128.537, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / 26.5

The structure of Thermolysin Inhibition also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin Inhibition (pdb code 3fxp). 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 Inhibition, PDB code: 3fxp:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin Inhibition


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thermolysin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2000 b:19.5 occ:1.00 O A:GLU187 2.2 22.7 1.0 OD2 A:ASP138 2.4 18.8 1.0 O A:HOH4109 2.4 14.7 1.0 OD1 A:ASP185 2.4 17.3 1.0 OE1 A:GLU190 2.5 14.5 1.0 OE2 A:GLU190 2.5 19.2 1.0 OE1 A:GLU177 2.6 18.8 1.0 OE2 A:GLU177 2.7 21.1 1.0 CD A:GLU190 2.9 16.4 1.0 CD A:GLU177 3.0 14.4 1.0 C A:GLU187 3.3 21.8 1.0 CG A:ASP185 3.3 19.0 1.0 CG A:ASP138 3.4 20.7 1.0 OD2 A:ASP185 3.6 21.2 1.0 CA A:CA2001 3.9 21.4 1.0 CB A:ASP138 3.9 13.5 1.0 N A:ILE188 4.1 20.3 1.0 O A:ASP185 4.1 15.6 1.0 N A:GLU187 4.2 20.1 1.0 CA A:ILE188 4.2 21.2 1.0 CA A:GLU187 4.2 18.6 1.0 CG A:GLU190 4.4 16.6 1.0 OD1 A:ASP138 4.4 16.6 1.0 N A:GLY189 4.4 14.0 1.0 CG A:GLU177 4.4 8.3 1.0 O A:HOH4117 4.4 20.6 1.0 C A:ASP185 4.5 25.1 1.0 CB A:GLU187 4.6 20.3 1.0 CB A:ASP185 4.6 20.7 1.0 N A:ASP185 4.7 15.3 1.0 C A:ILE188 4.7 24.2 1.0 CA A:ASP185 4.9 17.9 1.0 N A:GLU190 5.0 16.1 1.0 CB A:GLU177 5.0 14.1 1.0

Calcium binding site 2 out of 4 in the Thermolysin Inhibition


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Thermolysin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2001 b:21.4 occ:1.00 O A:HOH4103 2.2 25.6 1.0 OD2 A:ASP185 2.2 21.2 1.0 O A:ASN183 2.2 20.3 1.0 O A:HOH4150 2.3 18.9 1.0 OE2 A:GLU190 2.3 19.2 1.0 OE2 A:GLU177 2.4 21.1 1.0 CG A:ASP185 3.2 19.0 1.0 CD A:GLU177 3.3 14.4 1.0 CD A:GLU190 3.3 16.4 1.0 C A:ASN183 3.4 20.8 1.0 CG A:GLU190 3.8 16.6 1.0 OD1 A:ASP185 3.8 17.3 1.0 OE1 A:GLU177 3.8 18.8 1.0 CA A:CA2000 3.9 19.5 1.0 OD2 A:ASP191 4.0 17.8 1.0 CA A:PRO184 4.1 14.1 1.0 CB A:ASN183 4.1 28.4 1.0 N A:ASP185 4.1 15.3 1.0 OD1 A:ASP191 4.1 21.4 1.0 C A:PRO184 4.2 23.7 1.0 CG A:GLU177 4.2 8.3 1.0 N A:PRO184 4.2 18.4 1.0 OE1 A:GLU190 4.3 14.5 1.0 O A:LYS182 4.3 28.3 1.0 CB A:ASP185 4.3 20.7 1.0 CG A:ASP191 4.4 24.6 1.0 CA A:ASN183 4.4 27.8 1.0 O A:PRO184 4.8 23.1 1.0 CA A:ASP185 4.9 17.9 1.0

Calcium binding site 3 out of 4 in the Thermolysin Inhibition


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Thermolysin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2002 b:16.9 occ:1.00 O A:HOH4111 2.2 18.3 1.0 O A:GLN61 2.3 13.7 1.0 OD2 A:ASP57 2.3 18.8 1.0 OD1 A:ASP59 2.3 20.2 1.0 O A:HOH4047 2.4 17.1 1.0 O A:HOH4001 2.4 18.8 1.0 OD1 A:ASP57 2.6 14.4 1.0 CG A:ASP57 2.8 17.8 1.0 CG A:ASP59 3.4 15.4 1.0 C A:GLN61 3.4 15.3 1.0 O A:HOH4027 3.7 20.1 1.0 N A:GLN61 3.8 15.4 1.0 OD2 A:ASP59 3.8 20.2 1.0 CA A:GLN61 4.1 19.5 1.0 N A:ASP59 4.3 19.2 1.0 CB A:ASP57 4.3 12.7 1.0 O A:HOH4086 4.4 27.7 1.0 CB A:GLN61 4.4 22.8 1.0 O A:HOH4050 4.5 21.9 1.0 N A:PHE62 4.5 13.1 1.0 N A:ASN60 4.6 20.9 1.0 OD2 A:ASP67 4.6 18.3 1.0 CB A:ASP59 4.6 11.2 1.0 O A:HOH4127 4.7 47.3 1.0 CA A:PHE62 4.7 14.8 1.0 O A:HOH4133 4.7 16.6 1.0 N A:ALA58 4.8 19.0 1.0 CA A:ASP59 4.8 17.4 1.0 C A:ASP59 4.9 17.7 1.0 C A:ASN60 5.0 17.5 1.0

Calcium binding site 4 out of 4 in the Thermolysin Inhibition


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Thermolysin Inhibition within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2003 b:22.7 occ:1.00 OG1 A:THR194 2.2 17.9 1.0 O A:HOH4092 2.2 33.0 1.0 O A:ILE197 2.3 21.5 1.0 O A:HOH4113 2.4 18.9 1.0 OD1 A:ASP200 2.4 17.1 1.0 O A:TYR193 2.4 16.0 1.0 O A:THR194 2.4 23.2 1.0 C A:THR194 3.2 17.6 1.0 CB A:THR194 3.3 23.6 1.0 CG A:ASP200 3.4 18.2 1.0 C A:TYR193 3.4 19.3 1.0 C A:ILE197 3.5 25.0 1.0 OD2 A:ASP200 3.6 19.0 1.0 CA A:THR194 3.7 22.9 1.0 N A:THR194 3.9 20.0 1.0 CA A:ILE197 4.2 31.5 1.0 CB A:ILE197 4.2 33.0 1.0 N A:ILE197 4.2 39.8 1.0 N A:PRO195 4.2 15.2 1.0 N A:SER198 4.5 19.9 1.0 CA A:SER198 4.5 24.8 1.0 CA A:TYR193 4.5 16.7 1.0 CG2 A:THR194 4.6 20.9 1.0 O A:ASP200 4.6 20.6 1.0 CD2 A:TYR193 4.6 18.6 1.0 O A:GLU190 4.6 22.1 1.0 CB A:TYR193 4.6 11.8 1.0 N A:ASP200 4.6 21.1 1.0 CA A:PRO195 4.7 17.7 1.0 CG2 A:ILE197 4.7 33.5 1.0 CB A:ASP200 4.7 17.2 1.0 C A:SER198 4.8 26.7 1.0 O A:HOH4144 4.8 32.6 1.0 C A:PRO195 4.9 29.3 1.0 N A:GLY199 4.9 28.6 1.0 C A:ASP200 4.9 21.5 1.0 CG A:TYR193 5.0 18.4 1.0

L.Englert, D.Sun, U.Koert, A.Heine, G.Klebe. Thermolysin in Complex with Triazolic Inhibitor To Be Published.