Calcium in PDB 2gvu: Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D

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

The structure of Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D, PDB code: 2gvu was solved by J.C.H.Chen, M.M.Blum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.430, 82.230, 87.300, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.3

The binding sites of Calcium atom in the Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D (pdb code 2gvu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D, PDB code: 2gvu:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D


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 Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca500 b:15.1 occ:1.00 OD1 A:ASP120 2.4 19.6 1.0 OE2 A:GLU21 2.4 14.2 1.0 OD1 A:ASN175 2.4 13.1 1.0 OD1 A:ASN229 2.4 19.2 1.0 O A:HOH524 2.4 16.0 1.0 O A:HOH578 2.4 12.5 1.0 O A:HOH523 2.5 11.7 1.0 CG A:ASP120 3.3 17.9 1.0 CD A:GLU21 3.4 15.3 1.0 CG A:ASN175 3.4 13.8 1.0 CG A:ASN229 3.5 15.4 1.0 OD2 A:ASP120 3.6 22.9 1.0 OE1 A:GLU21 3.8 13.7 1.0 ND2 A:ASN175 3.9 15.7 1.0 O A:HOH525 4.0 25.0 1.0 ND2 A:ASN229 4.1 15.9 1.0 ND2 A:ASN272 4.4 10.9 1.0 OD2 A:ASP121 4.5 16.3 1.0 O A:ASP120 4.6 12.9 1.0 CG A:GLU21 4.7 13.5 1.0 CB A:ASP120 4.7 16.9 1.0 CB A:ASN175 4.8 12.8 1.0 CB A:ASP121 4.8 11.2 1.0 C A:ASN229 4.8 16.0 1.0 O A:SER271 4.8 15.0 1.0 N A:GLY230 4.8 15.3 1.0 CB A:ASN229 4.8 15.8 1.0 O A:ALA74 4.8 13.4 1.0 C A:ASP120 4.9 14.3 1.0 CG A:ASP121 5.0 14.8 1.0 C A:ASN175 5.0 12.7 1.0 CA A:ASN229 5.0 15.0 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D


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 Diisopropyl Fluorophosphatase (Dfpase), Mutant D229N / N120D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:8.1 occ:1.00 OD2 A:ASP232 2.0 17.7 1.0 O A:HOH527 2.2 15.8 1.0 O A:HOH613 2.3 12.2 1.0 ND1 A:HIS274 2.3 17.3 1.0 O A:LEU273 2.3 13.7 1.0 O A:HOH555 2.3 15.3 1.0 CG A:ASP232 3.1 18.0 1.0 CE1 A:HIS274 3.3 17.2 1.0 CG A:HIS274 3.3 15.2 1.0 OD1 A:ASP232 3.4 13.6 1.0 C A:LEU273 3.5 15.4 1.0 CB A:HIS274 3.6 13.9 1.0 CA A:HIS274 3.7 16.2 1.0 N A:HIS274 4.1 14.5 1.0 OD1 A:ASN272 4.1 12.7 1.0 O A:PRO23 4.1 12.6 1.0 O A:MET231 4.1 16.0 1.0 O A:HOH577 4.2 15.0 1.0 O A:HOH615 4.4 18.6 1.0 NE2 A:HIS274 4.4 13.0 1.0 O A:HOH554 4.4 15.6 1.0 CB A:ASP232 4.4 15.5 1.0 CD2 A:HIS274 4.4 16.9 1.0 CA A:LEU273 4.7 15.6 1.0 N A:LEU273 4.7 15.8 1.0 CD1 A:LEU273 4.8 22.8 1.0 CG A:PRO23 4.9 11.6 1.0 CG A:ASN272 4.9 12.4 1.0 C A:MET231 5.0 16.1 1.0

M.M.Blum, F.Lohr, A.Richardt, H.Ruterjans, J.C.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