Calcium in PDB 3fsj: Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp

All present enzymatic activity of Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp:
4.1.1.7;

The structure of Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp, PDB code: 3fsj was solved by G.S.Brandt, G.L.Kenyon, M.J.Mcleish, F.Jordan, G.A.Petsko, D.Ringe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.98 / 1.37
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.484, 95.354, 137.139, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 17.1

The binding sites of Calcium atom in the Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp (pdb code 3fsj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp, PDB code: 3fsj:

Calcium binding site 1 out of 1 in the Crystal Structure of Benzoylformate Decarboxylase in Complex with the Inhibitor Mbp


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 in Complex with the Inhibitor Mbp within 5.0Å range: probe atom residue distance (Å) B Occ X:Ca600 b:9.9 occ:1.00 O1A X:D7K601 2.2 9.6 1.0 O X:THR457 2.3 10.2 1.0 O X:HOH603 2.3 10.6 1.0 O2B X:D7K601 2.3 9.7 1.0 OD1 X:ASP428 2.3 10.1 1.0 OD1 X:ASN455 2.3 11.5 1.0 CG X:ASN455 3.3 13.1 1.0 CG X:ASP428 3.5 10.0 1.0 PA X:D7K601 3.5 9.5 1.0 C X:THR457 3.5 10.2 1.0 PB X:D7K601 3.6 11.9 1.0 ND2 X:ASN455 3.7 15.8 1.0 O3A X:D7K601 3.7 9.8 1.0 N X:THR457 4.0 10.5 1.0 OD2 X:ASP428 4.0 12.4 1.0 N X:ASP428 4.1 7.8 1.0 N X:GLY459 4.2 10.6 1.0 O X:MET453 4.3 8.9 1.0 O01 X:D7K601 4.3 10.2 1.0 N X:GLY429 4.3 8.3 1.0 CA X:THR457 4.3 10.6 1.0 N X:ASN455 4.4 10.5 1.0 N X:TYR458 4.5 10.0 1.0 O1B X:D7K601 4.5 12.1 1.0 O X:HOH717 4.5 10.9 1.0 CB X:ASN455 4.6 12.2 1.0 O2A X:D7K601 4.6 9.4 1.0 N X:GLY456 4.6 11.3 1.0 CA X:TYR458 4.6 9.8 1.0 CB X:ASP428 4.6 8.6 1.0 O3B X:D7K601 4.7 12.6 1.0 CA X:ASP428 4.8 8.4 1.0 CG2 X:THR457 4.8 11.2 1.0 CA X:GLY427 4.8 7.5 1.0 CA X:ASN455 4.8 11.8 1.0 C X:ASN455 4.8 11.8 1.0 C X:GLY427 4.8 7.5 1.0 C X:TYR458 5.0 10.4 1.0

G.S.Brandt, M.M.Kneen, S.Chakraborty, A.T.Baykal, N.Nemeria, A.Yep, D.I.Ruby, G.A.Petsko, G.L.Kenyon, M.J.Mcleish, F.Jordan, D.Ringe. Snapshot of A Reaction Intermediate: Analysis of Benzoylformate Decarboxylase in Complex with A Benzoylphosphonate Inhibitor. Biochemistry V. 48 3247 2009.
ISSN: ISSN 0006-2960
PubMed: 19320438
DOI: 10.1021/BI801950K