Calcium in PDB 3li4: Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N Mutant

All present enzymatic activity of Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N Mutant:
3.1.8.2;

The structure of Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N Mutant, PDB code: 3li4 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)	23.48 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.700, 81.400, 86.200, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 23.2

The binding sites of Calcium atom in the Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N Mutant (pdb code 3li4). 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), N120D,N175D,D229N Mutant, PDB code: 3li4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N 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), N120D,N175D,D229N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca315 b:5.0 occ:1.00 OD2 A:ASP232 2.4 10.8 1.0 O A:LEU273 2.4 5.8 1.0 O A:HOH323 2.5 9.2 1.0 O A:HOH321 2.5 7.8 1.0 ND1 A:HIS274 2.6 5.1 1.0 O A:HOH320 2.6 8.8 1.0 CG A:ASP232 3.3 7.9 1.0 CG A:HIS274 3.5 4.4 1.0 CE1 A:HIS274 3.5 6.1 1.0 C A:LEU273 3.6 5.8 1.0 CB A:HIS274 3.7 6.8 1.0 OD1 A:ASP232 3.7 8.6 1.0 CA A:HIS274 3.8 5.5 1.0 OD1 A:ASN272 4.0 5.4 1.0 O A:PRO23 4.1 5.7 1.0 N A:HIS274 4.2 4.1 1.0 O A:HOH360 4.2 9.2 1.0 O A:MET231 4.2 6.2 1.0 O A:HOH335 4.3 6.9 1.0 O A:HOH319 4.4 6.9 1.0 CB A:ASP232 4.5 8.7 1.0 NE2 A:HIS274 4.7 6.9 1.0 CD2 A:HIS274 4.7 6.6 1.0 CD1 A:LEU273 4.7 12.9 1.0 N A:LEU273 4.7 6.2 1.0 CA A:LEU273 4.8 6.0 1.0 CG A:ASN272 4.8 4.4 1.0 CG A:PRO23 4.9 5.5 1.0

Calcium binding site 2 out of 2 in the Diisopropyl Fluorophosphatase (Dfpase), N120D,N175D,D229N 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), N120D,N175D,D229N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca316 b:5.9 occ:1.00 OD1 A:ASP175 2.4 8.8 1.0 OE2 A:GLU21 2.4 8.9 1.0 OD1 A:ASP120 2.5 7.8 1.0 OD1 A:ASN229 2.5 9.7 1.0 O A:HOH324 2.5 6.3 1.0 O A:HOH327 2.6 8.1 1.0 O A:HOH330 2.6 7.8 1.0 CD A:GLU21 3.4 6.7 1.0 CG A:ASP175 3.4 8.3 1.0 CG A:ASP120 3.5 7.7 1.0 CG A:ASN229 3.6 9.1 1.0 OE1 A:GLU21 3.7 6.3 1.0 OD2 A:ASP175 3.7 9.3 1.0 OD2 A:ASP120 3.8 12.9 1.0 O A:HOH374 4.0 12.7 1.0 ND2 A:ASN229 4.2 9.5 1.0 ND2 A:ASN272 4.3 5.7 1.0 OD2 A:ASP121 4.5 5.8 1.0 O A:ASP120 4.5 5.3 1.0 CB A:ASP121 4.7 5.8 1.0 N A:GLY230 4.7 6.5 1.0 O A:ALA74 4.7 5.6 1.0 CG A:GLU21 4.7 7.5 1.0 C A:ASN229 4.7 5.9 1.0 CB A:ASP175 4.7 7.9 1.0 O A:SER271 4.8 7.2 1.0 CB A:ASP120 4.8 7.3 1.0 CB A:ASN229 4.8 7.6 1.0 C A:ASP120 4.9 4.5 1.0 CG A:ASP121 4.9 5.5 1.0 C A:ASP175 4.9 6.5 1.0 CA A:ASN229 4.9 7.5 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