Calcium in PDB 2gvx: Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D

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

The structure of Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D, PDB code: 2gvx was solved by M.-M.Blum, F.Lohr, A.Richardt, H.Ruterjans, J.C.-H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.35 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.600, 82.700, 86.700, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 25.7

The binding sites of Calcium atom in the Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D (pdb code 2gvx). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D, PDB code: 2gvx:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:24.3 occ:1.00 OD1 A:ASP175 2.5 23.2 1.0 OD1 A:ASN120 2.6 19.6 1.0 ND2 A:ASN229 2.6 19.7 1.0 OE2 A:GLU21 2.8 23.7 1.0 O A:HOH529 2.9 18.9 1.0 O A:HOH622 2.9 19.9 1.0 O A:HOH530 2.9 14.4 1.0 CG A:ASN120 3.5 19.1 1.0 CG A:ASP175 3.5 23.0 1.0 CD A:GLU21 3.5 25.7 1.0 ND2 A:ASN120 3.6 20.6 1.0 OD2 A:ASP175 3.7 24.1 1.0 CG A:ASN229 3.8 22.2 1.0 OE1 A:GLU21 3.8 28.7 1.0 O A:HOH531 4.0 24.7 1.0 OD1 A:ASN229 4.3 21.7 1.0 OD1 A:ASN272 4.4 19.8 1.0 OD2 A:ASP121 4.5 16.0 1.0 O A:ASN120 4.5 15.7 1.0 CG A:GLU21 4.6 26.8 1.0 O A:SER271 4.7 19.8 1.0 CB A:ASP121 4.7 13.3 1.0 N A:GLY230 4.8 20.2 1.0 O A:ALA74 4.8 12.7 1.0 C A:ASN229 4.8 19.5 1.0 CB A:ASP175 4.8 19.7 1.0 CB A:ASN120 4.9 16.5 1.0 C A:ASN120 4.9 15.1 1.0 CG A:ASP121 5.0 15.1 1.0 CB A:ASN229 5.0 19.9 1.0

Calcium binding site 2 out of 2 in the Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N175D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:14.3 occ:1.00 OD2 A:ASP232 2.4 25.4 1.0 O A:LEU273 2.5 15.2 1.0 ND1 A:HIS274 2.6 18.5 1.0 O A:HOH533 2.7 20.4 1.0 O A:HOH693 2.8 18.2 1.0 O A:HOH579 2.9 23.9 1.0 CG A:ASP232 3.3 22.4 1.0 CG A:HIS274 3.5 17.9 1.0 OD1 A:ASP232 3.5 22.8 1.0 CB A:HIS274 3.6 15.2 1.0 C A:LEU273 3.6 15.8 1.0 CE1 A:HIS274 3.6 15.8 1.0 CA A:HIS274 3.8 15.3 1.0 ND2 A:ASN272 4.0 13.4 1.0 O A:MET231 4.1 15.5 1.0 O A:PRO23 4.1 13.3 1.0 N A:HIS274 4.2 15.4 1.0 O A:HOH621 4.2 22.4 1.0 O A:HOH578 4.3 23.4 1.0 O A:HOH695 4.5 22.9 1.0 CB A:ASP232 4.5 19.5 1.0 CD2 A:HIS274 4.7 17.0 1.0 NE2 A:HIS274 4.7 15.1 1.0 N A:LEU273 4.8 18.0 1.0 CD1 A:LEU273 4.8 23.8 1.0 CA A:LEU273 4.8 17.1 1.0 CG A:ASN272 4.9 17.8 1.0 CG A:PRO23 4.9 16.0 1.0 C A:MET231 4.9 16.1 1.0

M.-M.Blum, F.Lohr, A.Richardt, H.Ruterjans, J.C.-H.Chen. Binding of A Designed Substrate Analogue to Diisopropyl Fluorophosphatase: Implications For the Phosphotriesterase Mechanism J.Am.Chem.Soc. V. 128 12750 2006.
ISSN: ISSN 0002-7863
PubMed: 17002369
DOI: 10.1021/JA061887N