Calcium in PDB 1os0: Thermolysin with An Alpha-Amino Phosphinic Inhibitor

All present enzymatic activity of Thermolysin with An Alpha-Amino Phosphinic Inhibitor:
3.4.24.27;

The structure of Thermolysin with An Alpha-Amino Phosphinic Inhibitor, PDB code: 1os0 was solved by M.Selkti, A.Tomas, T.Prange, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	93.782, 93.782, 132.249, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 17.9

The structure of Thermolysin with An Alpha-Amino Phosphinic Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin with An Alpha-Amino Phosphinic Inhibitor (pdb code 1os0). 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 with An Alpha-Amino Phosphinic Inhibitor, PDB code: 1os0:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin with An Alpha-Amino Phosphinic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Thermolysin with An Alpha-Amino Phosphinic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:9.3 occ:1.00 O A:GLU187 2.3 7.0 1.0 OD2 A:ASP138 2.4 8.2 1.0 OE1 A:GLU177 2.5 7.5 1.0 OD1 A:ASP185 2.5 9.0 1.0 O A:HOH467 2.5 8.3 1.0 OE1 A:GLU190 2.5 9.5 1.0 OE2 A:GLU190 2.6 11.1 1.0 OE2 A:GLU177 2.9 8.6 1.0 CD A:GLU190 2.9 10.0 1.0 CD A:GLU177 3.0 13.4 1.0 C A:GLU187 3.4 9.7 1.0 CG A:ASP138 3.5 14.3 1.0 CG A:ASP185 3.5 13.9 1.0 CA A:CA602 3.8 9.0 1.0 OD2 A:ASP185 3.9 10.0 1.0 CB A:ASP138 4.0 10.1 1.0 N A:ILE188 4.2 4.4 1.0 O A:ASP185 4.3 12.2 1.0 O A:HOH412 4.3 17.3 1.0 N A:GLU187 4.3 11.4 1.0 CA A:GLU187 4.3 13.2 1.0 CA A:ILE188 4.3 5.0 1.0 CG A:GLU190 4.4 7.9 1.0 OD1 A:ASP138 4.4 11.5 1.0 CG A:GLU177 4.4 6.2 1.0 N A:GLY189 4.5 6.9 1.0 CB A:GLU187 4.7 13.8 1.0 O A:HOH424 4.7 14.7 1.0 C A:ASP185 4.7 11.2 1.0 CB A:ASP185 4.8 11.7 1.0 C A:ILE188 4.8 6.4 1.0 N A:ASP185 4.9 10.4 1.0 N A:GLU190 4.9 7.7 1.0 O A:HOH414 4.9 11.0 1.0 CB A:GLU177 5.0 8.6 1.0

Calcium binding site 2 out of 4 in the Thermolysin with An Alpha-Amino Phosphinic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Thermolysin with An Alpha-Amino Phosphinic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:9.0 occ:1.00 OD2 A:ASP185 2.2 10.0 1.0 OE2 A:GLU190 2.2 11.1 1.0 O A:HOH528 2.3 20.9 1.0 OE2 A:GLU177 2.3 8.6 1.0 O A:ASN183 2.4 13.4 1.0 O A:HOH414 2.4 11.0 1.0 CG A:ASP185 3.1 13.9 1.0 CD A:GLU190 3.3 10.0 1.0 CD A:GLU177 3.3 13.4 1.0 C A:ASN183 3.5 12.0 1.0 OD1 A:ASP185 3.6 9.0 1.0 OE1 A:GLU177 3.8 7.5 1.0 CG A:GLU190 3.8 7.9 1.0 CA A:CA601 3.8 9.3 1.0 O A:LYS182 3.9 18.3 1.0 CB A:ASN183 4.1 16.1 1.0 N A:ASP185 4.2 10.4 1.0 OE1 A:GLU190 4.2 9.5 1.0 OD1 A:ASP191 4.2 10.8 1.0 CA A:PRO184 4.2 12.2 1.0 OD2 A:ASP191 4.3 10.9 1.0 CB A:ASP185 4.3 11.7 1.0 C A:PRO184 4.3 15.4 1.0 CG A:GLU177 4.3 6.2 1.0 N A:PRO184 4.4 12.0 1.0 CA A:ASN183 4.5 11.3 1.0 CG A:ASP191 4.6 14.7 1.0 O A:HOH412 4.6 17.3 1.0 CA A:ASP185 4.9 9.8 1.0 O A:PRO184 4.9 12.8 1.0 C A:LYS182 5.0 21.3 1.0

Calcium binding site 3 out of 4 in the Thermolysin with An Alpha-Amino Phosphinic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Thermolysin with An Alpha-Amino Phosphinic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:11.2 occ:1.00 O A:GLN61 2.3 9.2 1.0 OD1 A:ASP57 2.3 10.2 1.0 O A:HOH468 2.4 12.4 1.0 OD1 A:ASP59 2.4 11.6 1.0 O A:HOH526 2.4 16.7 1.0 OD2 A:ASP57 2.5 13.5 1.0 CG A:ASP57 2.8 9.3 1.0 CG A:ASP59 3.4 15.0 1.0 C A:GLN61 3.5 11.6 1.0 OD2 A:ASP59 3.8 13.9 1.0 N A:GLN61 4.0 12.0 1.0 O A:HOH442 4.0 15.1 1.0 CA A:GLN61 4.2 11.7 1.0 CB A:ASP57 4.3 7.8 1.0 N A:ASP59 4.3 8.9 1.0 CB A:GLN61 4.4 8.6 1.0 N A:PHE62 4.5 10.2 1.0 O A:HOH402 4.6 7.9 1.0 N A:ALA58 4.7 8.4 1.0 OD2 A:ASP67 4.7 10.0 1.0 CB A:ASP59 4.7 11.7 1.0 CA A:PHE62 4.7 9.3 1.0 N A:ASN60 4.7 11.3 1.0 CA A:ASP59 4.8 7.1 1.0 C A:ASP59 5.0 11.5 1.0

Calcium binding site 4 out of 4 in the Thermolysin with An Alpha-Amino Phosphinic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Thermolysin with An Alpha-Amino Phosphinic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:13.3 occ:1.00 OD1 A:ASP200 2.3 11.1 1.0 O A:ILE197 2.3 27.6 1.0 OG1 A:THR194 2.3 16.4 1.0 O A:TYR193 2.3 8.9 1.0 O A:THR194 2.4 15.6 1.0 O A:HOH530 2.5 15.3 0.8 C A:THR194 3.2 13.5 1.0 CG A:ASP200 3.3 15.3 1.0 C A:TYR193 3.3 14.2 1.0 CB A:THR194 3.4 13.8 1.0 C A:ILE197 3.4 25.6 1.0 CA A:THR194 3.6 12.2 1.0 OD2 A:ASP200 3.7 15.8 1.0 N A:THR194 3.9 13.7 1.0 CB A:ILE197 4.1 37.2 1.0 CA A:ILE197 4.1 27.8 1.0 N A:ILE197 4.2 31.9 1.0 N A:PRO195 4.2 13.0 1.0 O A:ASP200 4.5 14.8 1.0 N A:SER198 4.5 23.3 1.0 CA A:TYR193 4.5 10.8 1.0 O A:HOH550 4.6 38.4 1.0 N A:ASP200 4.6 19.3 1.0 CG2 A:THR194 4.6 13.8 1.0 CB A:ASP200 4.6 18.0 1.0 CA A:PRO195 4.6 16.0 1.0 CD2 A:TYR193 4.7 21.2 1.0 CA A:SER198 4.7 23.9 1.0 CB A:TYR193 4.7 16.0 1.0 O A:GLU190 4.7 11.6 1.0 C A:ASP200 4.7 14.7 1.0 CG2 A:ILE197 4.8 29.9 1.0 CA A:ASP200 4.9 17.3 1.0 C A:PRO195 5.0 23.2 1.0

M.Selkti, A.Tomas, J.F.Gaucher, T.Prange, M.C.Fournie-Zaluski, H.Chen, B.P.Roques. Interactions of A New Alpha-Aminophosphinic Derivative Inside the Active Site of Tln (Thermolysin): A Model For Zinc-Metalloendopeptidase Inhibition. Acta Crystallogr.,Sect.D V. 59 1200 2003.
ISSN: ISSN 0907-4449
PubMed: 12832763
DOI: 10.1107/S0907444903010060