Calcium in PDB 3li3: Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant

All present enzymatic activity of Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant:
3.1.8.2;

The structure of Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant, PDB code: 3li3 was solved by J.C.-H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.09 / 1.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.400, 83.200, 87.200, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 20.6

The binding sites of Calcium atom in the Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant (pdb code 3li3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant, PDB code: 3li3:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:9.5 occ:1.00 OD2 A:ASP232 2.4 14.7 1.0 O A:LEU273 2.4 11.7 1.0 O A:HOH391 2.5 15.8 1.0 O A:HOH392 2.5 14.9 1.0 O A:HOH337 2.5 14.0 1.0 ND1 A:HIS274 2.6 12.8 1.0 CG A:ASP232 3.3 13.8 1.0 CE1 A:HIS274 3.5 12.9 1.0 CG A:HIS274 3.5 10.9 1.0 C A:LEU273 3.6 13.2 1.0 OD1 A:ASP232 3.7 14.7 1.0 CB A:HIS274 3.8 10.7 1.0 CA A:HIS274 3.8 11.7 1.0 OD1 A:ASN272 4.0 11.5 1.0 O A:PRO23 4.1 12.1 1.0 O A:HOH349 4.1 17.9 1.0 N A:HIS274 4.2 11.6 1.0 O A:MET231 4.4 12.3 1.0 O A:HOH316 4.4 13.9 1.0 O A:HOH315 4.5 15.8 1.0 CB A:ASP232 4.5 12.2 1.0 NE2 A:HIS274 4.6 13.1 1.0 CD2 A:HIS274 4.7 12.7 1.0 N A:LEU273 4.7 13.1 1.0 CA A:LEU273 4.8 12.9 1.0 CG A:PRO23 4.8 10.8 1.0 CG A:ASN272 4.9 8.4 1.0

Calcium binding site 2 out of 2 in the Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Diisopropyl Fluorophosphatase (Dfpase), D121E Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:10.0 occ:1.00 OE2 A:GLU21 2.4 13.7 1.0 OD1 A:ASP229 2.4 11.8 1.0 OD1 A:ASN120 2.5 13.2 1.0 OD1 A:ASN175 2.5 11.4 1.0 O A:HOH394 2.5 13.7 1.0 O A:HOH393 2.6 11.4 1.0 O A:HOH338 2.6 15.9 1.0 CD A:GLU21 3.5 13.5 1.0 CG A:ASN175 3.5 12.4 1.0 CG A:ASP229 3.5 13.9 1.0 CG A:ASN120 3.6 14.1 1.0 OE1 A:GLU21 3.8 12.5 1.0 ND2 A:ASN175 3.9 11.8 1.0 O A:HOH321 3.9 19.4 1.0 OD2 A:ASP229 3.9 13.1 1.0 ND2 A:ASN120 4.1 14.8 1.0 O A:HOH458 4.2 50.8 1.0 ND2 A:ASN272 4.5 10.9 1.0 O A:ASN120 4.5 11.4 1.0 C A:ASP229 4.7 13.2 1.0 CB A:GLU121 4.7 11.2 1.0 O A:ALA74 4.8 13.5 1.0 CG A:GLU21 4.8 12.7 1.0 CB A:ASP229 4.8 11.2 1.0 CB A:ASN175 4.8 12.1 1.0 N A:GLY230 4.8 11.6 1.0 CB A:ASN120 4.8 12.9 1.0 O A:ASP229 4.9 13.6 1.0 CA A:ASP229 4.9 12.4 1.0 OE2 A:GLU121 4.9 12.5 1.0 C A:ASN120 5.0 10.8 1.0 OG A:SER271 5.0 16.2 1.0 C A:ASN175 5.0 11.1 1.0

M.M.Blum, J.C.Chen. Structural Characterization of the Catalytic Calcium-Binding Site in Diisopropyl Fluorophosphatase (Dfpase)-Comparison with Related Beta-Propeller Enzymes. Chem.Biol.Interact V. 187 373 2010.
ISSN: ISSN 0009-2797
PubMed: 20206152
DOI: 10.1016/J.CBI.2010.02.043