Calcium in PDB 4qel: Crystal Structure of Benzoylformate Decarboxylase Mutant H70A

All present enzymatic activity of Crystal Structure of Benzoylformate Decarboxylase Mutant H70A:
4.1.1.7;

The structure of Crystal Structure of Benzoylformate Decarboxylase Mutant H70A, PDB code: 4qel was solved by F.H.Andrews, M.P.Rogers, H.R.Brodkin, M.J.Mcleish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.29 / 1.43
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.978, 95.442, 137.197, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 15.8

The structure of Crystal Structure of Benzoylformate Decarboxylase Mutant H70A also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the Crystal Structure of Benzoylformate Decarboxylase Mutant H70A (pdb code 4qel). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Benzoylformate Decarboxylase Mutant H70A, PDB code: 4qel:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Benzoylformate Decarboxylase Mutant H70A


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 Benzoylformate Decarboxylase Mutant H70A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:19.1 occ:1.00 OD1 A:ASN455 2.3 24.1 1.0 O12 A:TZD605 2.3 19.2 0.9 O A:THR457 2.3 22.6 1.0 O22 A:TZD605 2.3 22.2 0.9 OD1 A:ASP428 2.3 18.9 1.0 O A:HOH745 2.4 21.9 1.0 CG A:ASN455 3.3 25.0 1.0 CG A:ASP428 3.5 19.3 1.0 P1 A:TZD605 3.5 19.9 0.9 C A:THR457 3.5 21.5 1.0 P2 A:TZD605 3.5 21.3 0.9 ND2 A:ASN455 3.7 26.8 1.0 O11 A:TZD605 3.7 21.2 0.9 N A:THR457 4.0 22.0 1.0 OD2 A:ASP428 4.0 22.9 1.0 N A:ASP428 4.1 14.3 1.0 N A:GLY459 4.2 23.1 1.0 O5G A:TZD605 4.2 21.8 0.9 N A:GLY429 4.3 15.2 1.0 O A:MET453 4.3 17.8 1.0 CA A:THR457 4.3 22.4 1.0 O21 A:TZD605 4.4 22.1 0.9 N A:ASN455 4.4 19.7 1.0 O A:HOH800 4.5 20.2 1.0 N A:TYR458 4.5 20.5 1.0 CB A:ASN455 4.6 24.4 1.0 CA A:TYR458 4.6 21.1 1.0 N A:GLY456 4.6 21.1 1.0 CB A:ASP428 4.7 16.2 1.0 O23 A:TZD605 4.7 23.0 0.9 CG2 A:THR457 4.7 22.1 1.0 O13 A:TZD605 4.7 21.6 0.9 CA A:GLY427 4.8 15.1 1.0 C A:ASN455 4.8 22.8 1.0 CA A:ASN455 4.8 21.7 1.0 CA A:ASP428 4.8 15.1 1.0 C A:GLY427 4.8 14.3 1.0 C A:TYR458 4.9 22.9 1.0 CA A:GLY459 5.0 23.8 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Benzoylformate Decarboxylase Mutant H70A


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 Benzoylformate Decarboxylase Mutant H70A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:26.9 occ:1.00 O A:HOH1183 2.3 38.8 1.0 OD1 A:ASP364 2.4 25.5 1.0 O A:HOH770 2.4 20.6 1.0 O A:HOH1006 2.5 30.1 0.5 O A:HOH912 2.7 31.4 1.0 O A:HOH1006 3.3 30.1 0.5 CG A:ASP364 3.5 25.6 1.0 OD2 A:ASP364 3.8 27.8 1.0 O A:ASP360 4.5 18.1 1.0 ND2 A:ASN363 4.6 20.4 1.0 O A:HOH744 4.7 18.6 1.0 CB A:ASP364 4.8 22.7 1.0 O A:HOH1175 4.9 41.8 1.0 O A:HOH1073 4.9 35.1 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Benzoylformate Decarboxylase Mutant H70A


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 Benzoylformate Decarboxylase Mutant H70A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca606 b:20.9 occ:0.96 O A:HOH958 2.4 33.3 1.0 OD2 A:ASP347 2.4 26.4 1.0 O A:HOH794 2.4 22.0 1.0 O A:HOH854 2.5 24.3 1.0 O A:HOH862 2.5 23.4 1.0 OD1 A:ASP347 2.6 24.1 1.0 O A:HOH930 2.6 33.6 1.0 CG A:ASP347 2.8 24.3 1.0 O A:HOH1159 3.9 35.4 1.0 CB A:ASP347 4.3 22.1 1.0 O A:HOH1037 4.5 33.7 1.0 O A:HOH1112 4.7 35.9 1.0 O A:HOH1117 4.8 42.0 1.0 O A:HOH1129 4.8 40.2 1.0

F.H.Andrews, M.P.Rogers, H.R.Brodkin, M.J.Mcleish. Structural Investigation of Benzoylformate Decarboxylase Active Site Variants To Be Published.