Calcium in PDB 4mwp: Thermolysin in Complex with UBTLN46

All present enzymatic activity of Thermolysin in Complex with UBTLN46:
3.4.24.27;

The structure of Thermolysin in Complex with UBTLN46, PDB code: 4mwp was solved by S.G.Krimmer, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.62 / 1.23
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.518, 92.518, 130.977, 90.00, 90.00, 120.00
R / Rfree (%)	11.8 / 14.4

The structure of Thermolysin in Complex with UBTLN46 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin in Complex with UBTLN46 (pdb code 4mwp). 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 in Complex with UBTLN46, PDB code: 4mwp:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin in Complex with UBTLN46


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thermolysin in Complex with UBTLN46 within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca402 b:8.3 occ:1.00 O E:GLU187 2.4 8.8 1.0 OD2 E:ASP138 2.4 8.4 1.0 O E:HOH501 2.4 8.4 1.0 OE1 E:GLU177 2.4 9.0 1.0 OD1 E:ASP185 2.5 8.9 1.0 OE1 E:GLU190 2.5 8.8 1.0 OE2 E:GLU190 2.5 9.4 1.0 OE2 E:GLU177 2.8 9.4 1.0 CD E:GLU190 2.9 8.6 1.0 CD E:GLU177 2.9 8.6 1.0 CG E:ASP138 3.4 8.4 1.0 C E:GLU187 3.4 9.1 1.0 CG E:ASP185 3.5 9.3 1.0 CA E:CA405 3.8 10.9 1.0 OD2 E:ASP185 3.8 10.7 1.0 CB E:ASP138 4.0 7.8 1.0 O E:ASP185 4.1 9.1 1.0 N E:GLU187 4.2 9.3 1.0 OD1 E:ASP138 4.2 10.2 1.0 N E:ILE188 4.3 8.5 1.0 O E:HOH921 4.3 17.9 0.5 CA E:GLU187 4.3 9.4 1.0 CA E:ILE188 4.3 8.2 1.0 CG E:GLU190 4.4 9.4 1.0 CG E:GLU177 4.4 8.5 1.0 N E:GLY189 4.4 8.6 1.0 O E:HOH574 4.4 13.8 1.0 CB E:GLU187 4.6 11.1 1.0 C E:ASP185 4.6 9.1 1.0 N E:ASP185 4.8 9.9 1.0 CB E:ASP185 4.8 9.8 1.0 C E:ILE188 4.8 8.4 1.0 CB E:GLU177 4.9 8.4 1.0 O E:HOH564 4.9 13.6 1.0 N E:GLU190 5.0 8.8 1.0 CA E:ASP185 5.0 9.5 1.0

Calcium binding site 2 out of 4 in the Thermolysin in Complex with UBTLN46


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Thermolysin in Complex with UBTLN46 within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca403 b:8.7 occ:1.00 O E:GLN61 2.3 8.8 0.4 O E:GLN61 2.3 9.1 0.6 OD1 E:ASP59 2.4 9.6 1.0 OD2 E:ASP57 2.4 9.1 1.0 O E:HOH530 2.4 11.1 1.0 O E:HOH516 2.4 9.9 1.0 OD1 E:ASP57 2.6 8.8 1.0 CG E:ASP57 2.8 8.5 1.0 CG E:ASP59 3.4 10.0 1.0 C E:GLN61 3.5 8.2 0.4 C E:GLN61 3.5 8.3 0.6 OD2 E:ASP59 3.8 12.4 1.0 N E:GLN61 3.9 8.8 0.4 N E:GLN61 3.9 8.9 0.6 O E:HOH581 4.0 15.7 1.0 CA E:GLN61 4.1 9.1 0.4 CA E:GLN61 4.1 9.3 0.6 CB E:GLN61 4.3 10.9 0.4 N E:ASP59 4.3 8.9 1.0 CB E:GLN61 4.3 11.6 0.6 CB E:ASP57 4.3 8.8 1.0 N E:PHE62 4.5 7.8 1.0 O E:HOH582 4.6 16.2 1.0 CB E:ASP59 4.6 9.9 1.0 OD2 E:ASP67 4.6 8.8 1.0 O E:HOH504 4.6 8.3 1.0 N E:ASN60 4.6 8.3 1.0 O E:HOH676 4.7 27.1 1.0 N E:ALA58 4.7 8.7 1.0 CA E:ASP59 4.8 9.2 1.0 CA E:PHE62 4.8 8.1 1.0 C E:ASP59 4.9 8.7 1.0

Calcium binding site 3 out of 4 in the Thermolysin in Complex with UBTLN46


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Thermolysin in Complex with UBTLN46 within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca404 b:11.2 occ:1.00 O E:ILE197 2.3 16.0 1.0 O E:THR194 2.4 12.7 1.0 O E:TYR193 2.4 11.2 1.0 OD1 E:ASP200 2.4 12.0 1.0 O E:HOH539 2.4 13.7 1.0 OG1 E:THR194 2.4 11.8 1.0 O E:HOH595 2.4 19.3 1.0 C E:THR194 3.2 12.0 1.0 C E:TYR193 3.4 10.5 1.0 CG E:ASP200 3.4 11.9 1.0 CB E:THR194 3.5 12.2 1.0 C E:ILE197 3.5 16.8 1.0 CA E:THR194 3.7 11.5 1.0 OD2 E:ASP200 3.8 12.9 1.0 N E:THR194 3.9 10.9 1.0 CA E:ILE197 4.2 17.4 1.0 CB E:ILE197 4.2 18.2 1.0 N E:PRO195 4.2 13.1 1.0 N E:ILE197 4.3 17.0 1.0 O E:HOH805 4.5 38.5 1.0 O E:ASP200 4.5 11.6 1.0 N E:SER198 4.5 17.9 1.0 CA E:TYR193 4.6 10.3 1.0 O E:HOH743 4.6 38.4 1.0 O E:HOH802 4.6 43.7 1.0 O E:GLU190 4.6 10.4 1.0 N E:ASP200 4.6 13.5 1.0 O E:HOH712 4.7 26.8 1.0 CA E:SER198 4.7 19.7 1.0 CD2 E:TYR193 4.7 11.9 1.0 CA E:PRO195 4.7 15.2 1.0 CB E:TYR193 4.7 10.8 1.0 CB E:ASP200 4.7 12.3 1.0 CG2 E:THR194 4.8 13.2 1.0 C E:ASP200 4.8 11.7 1.0 CG2 E:ILE197 4.9 18.3 1.0 CA E:ASP200 4.9 12.7 1.0 C E:SER198 5.0 18.9 1.0 C E:PRO195 5.0 16.7 1.0

Calcium binding site 4 out of 4 in the Thermolysin in Complex with UBTLN46


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Thermolysin in Complex with UBTLN46 within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca405 b:10.9 occ:1.00 O E:HOH872 2.3 14.3 1.0 O E:ASN183 2.3 13.0 1.0 OE2 E:GLU190 2.3 9.4 1.0 O E:HOH564 2.3 13.6 1.0 OD2 E:ASP185 2.3 10.7 1.0 OE2 E:GLU177 2.4 9.4 1.0 CD E:GLU177 3.2 8.6 1.0 CG E:ASP185 3.2 9.3 1.0 CD E:GLU190 3.3 8.6 1.0 C E:ASN183 3.5 13.0 1.0 OD1 E:ASP185 3.6 8.9 1.0 OE1 E:GLU177 3.7 9.0 1.0 CA E:CA402 3.8 8.3 1.0 CG E:GLU190 3.8 9.4 1.0 CA E:PRO184 4.1 10.3 1.0 CB E:ASN183 4.1 17.6 1.0 N E:ASP185 4.2 9.9 1.0 O E:HOH862 4.2 39.0 1.0 OD2 E:ASP191 4.2 13.3 1.0 CG E:GLU177 4.2 8.5 1.0 C E:PRO184 4.2 10.4 1.0 OD1 E:ASP191 4.3 13.1 1.0 OE1 E:GLU190 4.3 8.8 1.0 N E:PRO184 4.3 11.4 1.0 CB E:ASP185 4.4 9.8 1.0 O E:LYS182 4.4 15.9 1.0 CA E:ASN183 4.5 15.4 1.0 O E:HOH921 4.5 17.9 0.5 CG E:ASP191 4.6 12.0 1.0 O E:HOH731 4.6 41.5 1.0 CA E:ASP185 4.9 9.5 1.0 O E:PRO184 4.9 11.9 1.0

S.G.Krimmer, M.Betz, A.Heine, G.Klebe. Methyl, Ethyl, Propyl, Butyl: Futile But Not For Water, As the Correlation of Structure and Thermodynamic Signature Shows in A Congeneric Series of Thermolysin Inhibitors. Chemmedchem V. 4 833 2014.
ISSN: ISSN 1860-7179
PubMed: 24623396
DOI: 10.1002/CMDC.201400013