Calcium in PDB 4tli: Thermolysin (25% Isopropanol Soaked Crystals)

All present enzymatic activity of Thermolysin (25% Isopropanol Soaked Crystals):
3.4.24.27;

The structure of Thermolysin (25% Isopropanol Soaked Crystals), PDB code: 4tli was solved by A.C.English, S.H.Done, 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)	30.00 / 1.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.140, 94.140, 130.800, 90.00, 90.00, 120.00
R / Rfree (%)	16.4 / 20.6

The structure of Thermolysin (25% Isopropanol Soaked Crystals) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Thermolysin (25% Isopropanol Soaked Crystals) (pdb code 4tli). 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 (25% Isopropanol Soaked Crystals), PDB code: 4tli:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Thermolysin (25% Isopropanol 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 (25% Isopropanol Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:24.4 occ:1.00 OD2 A:ASP138 2.5 21.9 1.0 O A:GLU187 2.6 20.4 1.0 OE1 A:GLU190 2.6 20.7 1.0 OE1 A:GLU177 2.6 22.9 1.0 OE2 A:GLU190 2.6 19.9 1.0 OD1 A:ASP185 2.7 21.6 1.0 O A:HOH1014 2.7 22.8 1.0 OE2 A:GLU177 2.9 20.1 1.0 CD A:GLU190 3.1 30.9 1.0 CD A:GLU177 3.2 27.8 1.0 CG A:ASP138 3.5 26.5 1.0 CG A:ASP185 3.6 29.8 1.0 C A:GLU187 3.6 23.1 1.0 CA A:CA403 3.8 26.4 1.0 OD2 A:ASP185 3.8 23.2 1.0 CB A:ASP138 4.1 19.0 1.0 N A:GLU187 4.2 25.2 1.0 CA A:ILE188 4.3 20.7 1.0 O A:ASP185 4.3 23.7 1.0 OD1 A:ASP138 4.3 21.3 1.0 N A:ILE188 4.3 20.2 1.0 CA A:GLU187 4.4 23.9 1.0 N A:GLY189 4.5 22.8 1.0 O A:HOH1134 4.6 46.4 1.0 CG A:GLU190 4.6 21.6 1.0 CG A:GLU177 4.6 19.9 1.0 O A:HOH1029 4.6 27.3 1.0 CB A:GLU187 4.6 23.8 1.0 C A:ASP185 4.7 26.9 1.0 C A:ILE188 4.8 22.6 1.0 N A:ASP185 4.8 22.8 1.0 O A:HOH1030 4.9 28.5 1.0 CB A:ASP185 4.9 21.7 1.0 N A:GLU190 5.0 20.4 1.0 CB A:GLU177 5.0 21.9 1.0

Calcium binding site 2 out of 4 in the Thermolysin (25% Isopropanol 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 (25% Isopropanol Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:26.4 occ:1.00 O A:HOH1030 2.4 28.5 1.0 OD2 A:ASP185 2.4 23.2 1.0 OE2 A:GLU190 2.5 19.9 1.0 OE2 A:GLU177 2.5 20.1 1.0 O A:HOH1013 2.5 24.4 1.0 O A:ASN183 2.6 27.5 1.0 CG A:ASP185 3.3 29.8 1.0 CD A:GLU177 3.3 27.8 1.0 CD A:GLU190 3.5 30.9 1.0 OD1 A:ASP185 3.7 21.6 1.0 C A:ASN183 3.8 31.9 1.0 CA A:CA402 3.8 24.4 1.0 OE1 A:GLU177 3.8 22.9 1.0 O A:LYS182 3.8 33.0 1.0 CG A:GLU190 4.0 21.6 1.0 N A:ASP185 4.2 22.8 1.0 CA A:PRO184 4.2 28.3 1.0 C A:PRO184 4.3 30.9 1.0 OD1 A:ASP191 4.3 25.5 1.0 OD2 A:ASP191 4.3 29.0 1.0 OE1 A:GLU190 4.3 20.7 1.0 CB A:ASN183 4.3 39.6 1.0 CG A:GLU177 4.3 19.9 1.0 CB A:ASP185 4.4 21.7 1.0 N A:PRO184 4.4 33.2 1.0 CG A:ASP191 4.6 30.3 1.0 O A:HOH1134 4.7 46.4 1.0 CA A:ASN183 4.7 30.4 1.0 O A:PRO184 4.9 27.3 1.0 CA A:ASP185 4.9 25.4 1.0

Calcium binding site 3 out of 4 in the Thermolysin (25% Isopropanol 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 (25% Isopropanol Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:24.9 occ:1.00 OD1 A:ASP59 2.6 22.0 1.0 O A:HOH1027 2.6 24.0 1.0 O A:GLN61 2.6 22.3 1.0 OD1 A:ASP57 2.6 24.0 1.0 OD2 A:ASP57 2.7 20.1 1.0 O A:HOH1016 2.7 29.6 1.0 O A:HOH1047 2.7 28.2 1.0 CG A:ASP57 3.1 25.4 1.0 CG A:ASP59 3.6 33.7 1.0 C A:GLN61 3.7 25.1 1.0 OD2 A:ASP59 3.8 27.6 1.0 N A:GLN61 3.9 21.0 1.0 O A:HOH1052 4.1 40.3 1.0 CA A:GLN61 4.2 25.2 1.0 N A:ASP59 4.2 26.1 1.0 CB A:GLN61 4.3 26.8 1.0 O A:HOH1044 4.5 29.5 1.0 CB A:ASP57 4.5 19.5 1.0 N A:ASN60 4.6 24.0 1.0 N A:PHE62 4.6 20.1 1.0 CA A:PHE62 4.7 19.9 1.0 OD2 A:ASP67 4.7 23.7 1.0 CB A:ASP59 4.7 24.1 1.0 N A:ALA58 4.7 21.1 1.0 O A:HOH1009 4.8 21.6 1.0 CA A:ASP59 4.8 24.3 1.0 C A:ASP59 4.9 24.4 1.0

Calcium binding site 4 out of 4 in the Thermolysin (25% Isopropanol 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 (25% Isopropanol Soaked Crystals) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:28.4 occ:1.00 O A:ILE197 2.2 36.3 1.0 O A:HOH1038 2.6 35.8 1.0 OD1 A:ASP200 2.6 26.4 1.0 O A:HOH1065 2.6 27.8 1.0 O A:THR194 2.6 31.4 1.0 O A:TYR193 2.6 22.9 1.0 OG1 A:THR194 2.7 26.4 1.0 C A:THR194 3.4 29.3 1.0 C A:ILE197 3.4 38.2 1.0 CG A:ASP200 3.6 23.7 1.0 C A:TYR193 3.6 27.5 1.0 CB A:THR194 3.6 33.2 1.0 OD2 A:ASP200 3.7 28.7 1.0 CA A:THR194 3.8 26.6 1.0 N A:THR194 4.0 25.3 1.0 CB A:ILE197 4.1 42.8 1.0 CA A:ILE197 4.1 40.4 1.0 N A:ILE197 4.2 41.3 1.0 N A:PRO195 4.4 28.4 1.0 N A:SER198 4.5 36.1 1.0 O A:ASP200 4.5 27.2 1.0 N A:ASP200 4.6 29.1 1.0 CA A:SER198 4.7 38.0 1.0 O A:GLU190 4.7 27.0 1.0 CD2 A:TYR193 4.7 31.3 1.0 CA A:TYR193 4.7 23.7 1.0 CB A:TYR193 4.8 25.0 1.0 CB A:ASP200 4.8 24.5 1.0 CA A:PRO195 4.8 32.1 1.0 C A:ASP200 4.9 25.7 1.0 CG2 A:ILE197 4.9 33.6 1.0 CG2 A:THR194 4.9 28.4 1.0 C A:SER198 4.9 37.9 1.0 C A:PRO195 5.0 36.9 1.0

A.C.English, S.H.Done, L.S.Caves, C.R.Groom, R.E.Hubbard. Locating Interaction Sites on Proteins: the Crystal Structure of Thermolysin Soaked in 2% to 100% Isopropanol. Proteins V. 37 628 1999.
ISSN: ISSN 0887-3585
PubMed: 10651278
DOI: 10.1002/(SICI)1097-0134(19991201)37:4<628::AID-PROT13>3.3.CO;2-7