Calcium in PDB 6jtt: Mhetase in Complex with Bhet

All present enzymatic activity of Mhetase in Complex with Bhet:
3.1.1.102;

The structure of Mhetase in Complex with Bhet, PDB code: 6jtt was solved by H.-Y.Sagong, H.Seo, K.-J.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.21 / 2.51
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	215.259, 173.799, 106.671, 90.00, 119.51, 90.00
R / Rfree (%)	19 / 22.6

The binding sites of Calcium atom in the Mhetase in Complex with Bhet (pdb code 6jtt). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Mhetase in Complex with Bhet, PDB code: 6jtt:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Mhetase in Complex with Bhet


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Mhetase in Complex with Bhet within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca702 b:43.8 occ:1.00 OD1 A:ASP304 2.3 45.6 1.0 OD2 A:ASP307 2.3 41.9 1.0 O A:ILE313 2.3 40.6 1.0 O A:HOH801 2.3 33.1 1.0 O A:LEU309 2.3 51.2 1.0 OD1 A:ASP311 2.3 38.9 1.0 O A:ASP304 2.4 44.2 1.0 OD1 A:ASP307 2.9 45.5 1.0 CG A:ASP307 2.9 46.7 1.0 CG A:ASP311 3.3 40.0 1.0 C A:ASP304 3.4 38.0 1.0 CG A:ASP304 3.5 45.4 1.0 C A:ILE313 3.6 43.1 1.0 C A:LEU309 3.6 46.7 1.0 OD2 A:ASP311 3.7 35.4 1.0 CA A:ASP304 3.9 37.8 1.0 N A:ASP311 4.1 46.0 1.0 N A:ILE313 4.3 35.4 1.0 CB A:ASP304 4.3 41.8 1.0 CA A:ILE313 4.3 41.1 1.0 CB A:ASP307 4.4 45.2 1.0 OD2 A:ASP304 4.5 46.7 1.0 N A:ALA310 4.5 46.6 1.0 N A:ALA305 4.5 43.8 1.0 CA A:LEU309 4.5 47.9 1.0 CB A:ASP311 4.5 41.5 1.0 OD2 A:ASP315 4.6 49.2 1.0 CB A:LEU309 4.6 52.1 1.0 N A:VAL314 4.6 41.5 1.0 CA A:ALA310 4.6 51.1 1.0 CB A:ILE313 4.6 44.4 1.0 N A:LEU309 4.7 45.7 1.0 C A:ALA310 4.8 49.1 1.0 N A:ASP315 4.8 36.1 1.0 CA A:VAL314 4.8 36.2 1.0 CA A:ASP311 4.8 38.8 1.0 CA A:ALA305 4.9 45.1 1.0

Calcium binding site 2 out of 3 in the Mhetase in Complex with Bhet


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Mhetase in Complex with Bhet within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca702 b:33.1 occ:1.00 OD1 B:ASP307 2.2 40.5 1.0 OD1 B:ASP304 2.3 34.7 1.0 O B:LEU309 2.3 30.9 1.0 O B:ILE313 2.3 29.1 1.0 OD1 B:ASP311 2.3 35.3 1.0 O B:ASP304 2.4 30.5 1.0 O B:HOH801 2.7 40.8 1.0 CG B:ASP307 2.9 43.3 1.0 C B:ASP304 3.4 29.7 1.0 CG B:ASP311 3.4 35.3 1.0 CG B:ASP304 3.5 33.3 1.0 OD2 B:ASP307 3.5 54.7 1.0 C B:LEU309 3.5 31.6 1.0 C B:ILE313 3.5 28.4 1.0 CB B:ASP307 3.8 40.7 1.0 CA B:ASP304 4.0 28.1 1.0 OD2 B:ASP311 4.0 41.9 1.0 N B:ASP311 4.0 31.8 1.0 N B:ILE313 4.2 27.1 1.0 OD2 B:ASP304 4.2 32.8 1.0 CA B:ILE313 4.3 28.7 1.0 CB B:ASP304 4.4 29.7 1.0 N B:ALA310 4.4 32.0 1.0 OD2 B:ASP315 4.4 52.0 1.0 CA B:LEU309 4.5 34.2 1.0 CA B:ALA310 4.5 33.0 1.0 N B:ALA305 4.5 31.6 1.0 N B:VAL314 4.6 27.6 1.0 CB B:ASP311 4.6 32.8 1.0 N B:LEU309 4.6 36.4 1.0 CB B:ILE313 4.7 27.7 1.0 CB B:LEU309 4.7 34.9 1.0 C B:ALA310 4.7 32.6 1.0 CA B:ASP311 4.8 31.8 1.0 O B:HOH802 4.8 27.9 1.0 CA B:VAL314 4.9 25.2 1.0 N B:GLY312 4.9 27.7 1.0 CA B:ALA305 4.9 33.3 1.0 N B:ASP315 4.9 27.3 1.0

Calcium binding site 3 out of 3 in the Mhetase in Complex with Bhet


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Mhetase in Complex with Bhet within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca702 b:25.9 occ:1.00 O C:LEU309 2.3 29.9 1.0 O C:ASP304 2.3 24.3 1.0 O C:ILE313 2.3 27.3 1.0 OD2 C:ASP304 2.3 31.9 1.0 O C:HOH809 2.3 21.8 1.0 OD1 C:ASP307 2.4 32.1 1.0 OD1 C:ASP311 2.4 26.7 1.0 OD2 C:ASP307 2.9 39.1 1.0 CG C:ASP307 3.0 34.4 1.0 CG C:ASP311 3.4 27.8 1.0 C C:ASP304 3.4 26.3 1.0 C C:LEU309 3.6 30.7 1.0 C C:ILE313 3.6 27.9 1.0 CG C:ASP304 3.6 29.6 1.0 OD2 C:ASP311 4.0 28.0 1.0 CA C:ASP304 4.0 27.3 1.0 N C:ASP311 4.1 29.2 1.0 OD2 C:ASP315 4.2 48.0 1.0 N C:ILE313 4.3 24.8 1.0 CA C:ILE313 4.3 26.6 1.0 CB C:ASP304 4.4 27.8 1.0 CA C:LEU309 4.4 33.3 1.0 CB C:ASP307 4.4 32.9 1.0 OD1 C:ASP304 4.5 33.9 1.0 N C:ALA310 4.5 29.4 1.0 N C:ALA305 4.5 27.7 1.0 N C:LEU309 4.5 36.1 1.0 CB C:ASP311 4.5 29.0 1.0 CB C:LEU309 4.5 34.2 1.0 N C:VAL314 4.6 25.9 1.0 CA C:ALA310 4.6 28.6 1.0 CB C:ILE313 4.7 28.7 1.0 C C:ALA310 4.7 28.5 1.0 N C:ASP315 4.7 27.8 1.0 CA C:ASP311 4.8 29.1 1.0 CA C:VAL314 4.8 25.0 1.0 CA C:ALA305 4.9 30.1 1.0 N C:GLY312 4.9 24.1 1.0

H.-Y.Sagong, H.Seo, K.-J.Kim. Structural Insight Into Mhet Hydrolysis By Mhetase To Be Published.