Calcium in PDB 2h1i: Crystal Structure of the Bacillus Cereus Carboxylesterase

All present enzymatic activity of Crystal Structure of the Bacillus Cereus Carboxylesterase:
3.1.1.1;

The structure of Crystal Structure of the Bacillus Cereus Carboxylesterase, PDB code: 2h1i was solved by G.Minasov, L.Shuvalova, F.R.Collart, A.Joachimiak, W.F.Anderson, Midwestcenter For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.607, 99.607, 160.234, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 23

The structure of Crystal Structure of the Bacillus Cereus Carboxylesterase also contains other interesting chemical elements:

Chlorine	(Cl)	5 atoms
Zinc	(Zn)	3 atoms

The binding sites of Calcium atom in the Crystal Structure of the Bacillus Cereus Carboxylesterase (pdb code 2h1i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of the Bacillus Cereus Carboxylesterase, PDB code: 2h1i:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Bacillus Cereus Carboxylesterase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:50.0 occ:1.00 OD1 A:ASN53 2.6 45.6 1.0 OE1 B:GLU89 2.7 28.1 1.0 OE2 B:GLU89 2.9 30.8 1.0 ND2 A:ASN53 3.1 44.3 1.0 CG A:ASN53 3.1 41.5 1.0 CD B:GLU89 3.2 26.6 1.0 O B:HOH329 3.3 32.0 1.0 CB A:ASN53 4.5 37.0 1.0 O A:ASN53 4.6 36.4 1.0 CG B:GLU89 4.7 23.6 1.0 C A:ASN53 4.8 36.5 1.0 CA A:ASN53 4.9 36.4 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Bacillus Cereus Carboxylesterase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:35.2 occ:1.00 OE1 B:GLU81 2.3 29.9 1.0 OD2 B:ASP84 2.4 23.4 1.0 O B:HOH384 2.7 37.0 1.0 CD B:GLU81 2.9 29.7 1.0 OE2 B:GLU81 3.0 29.6 1.0 CG B:ASP84 3.6 23.2 1.0 CG B:GLU81 4.3 24.5 1.0 CB B:ASP84 4.4 21.3 1.0 OD1 B:ASP84 4.5 24.2 1.0 CA B:GLU81 4.5 21.3 1.0 O B:HOH314 4.6 18.5 1.0 CA B:CA302 4.7 36.1 1.0 CB B:GLU81 4.7 21.4 1.0 O B:HOH375 4.8 35.9 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Bacillus Cereus Carboxylesterase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:36.1 occ:1.00 OE2 B:GLU85 2.3 26.0 1.0 OE2 B:GLU81 2.5 29.6 1.0 CD B:GLU81 3.5 29.7 1.0 CD B:GLU85 3.5 25.3 1.0 NZ B:LYS88 3.9 17.1 1.0 OE1 B:GLU81 4.2 29.9 1.0 CG B:GLU85 4.3 21.0 1.0 CG B:GLU81 4.3 24.5 1.0 OE1 B:GLU85 4.4 28.0 1.0 CB B:ASP84 4.5 21.3 1.0 CA B:CA301 4.7 35.2 1.0 OD2 B:ASP84 4.7 23.4 1.0 CE B:LYS88 4.9 18.1 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of the Bacillus Cereus Carboxylesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the Bacillus Cereus Carboxylesterase within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca301 b:67.1 occ:1.00 O C:ASP153 2.2 44.3 1.0 O C:CYS156 2.4 45.8 1.0 O C:HOH340 3.0 45.2 1.0 C C:ASP153 3.3 44.1 1.0 C C:CYS156 3.5 45.2 1.0 N C:ASP153 3.9 42.0 1.0 CA C:ASP153 4.0 43.4 1.0 CB C:ASP153 4.1 43.7 1.0 CA C:SER157 4.3 42.8 1.0 N C:SER157 4.4 44.1 1.0 N C:PRO154 4.4 44.8 1.0 N C:CYS156 4.4 45.9 1.0 CA C:CYS156 4.5 45.5 1.0 CA C:PRO154 4.7 45.2 1.0 C C:PRO154 4.7 45.8 1.0 CG C:ASP153 4.9 45.8 1.0 OD1 C:ASP153 4.9 47.5 1.0 O C:PRO154 4.9 46.3 1.0 C C:ILE155 5.0 46.2 1.0

G.Minasov, L.Shuvalova, F.R.Collart, W.F.Anderson. Crystal Structure of the Bacillus Cereus Carboxylesterase To Be Published.