Calcium in PDB 3kgg: X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction

All present enzymatic activity of X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction:
3.1.8.2;

The structure of X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction, PDB code: 3kgg was solved by M.-M.Blum, S.J.Tomanicek, H.John, B.L.Hanson, H.R.Terjans, B.P.Schoenborn, P.Langan, J.C.-H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	500.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.140, 83.150, 87.440, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 21.7

The binding sites of Calcium atom in the X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction (pdb code 3kgg). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction, PDB code: 3kgg:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca500 b:18.8 occ:1.00 OD1 A:ASN175 2.3 17.1 1.0 OE2 A:GLU21 2.4 22.9 1.0 OD1 A:ASP229 2.4 17.6 1.0 O A:HOH323 2.4 14.6 1.0 OD1 A:ASN120 2.5 15.8 1.0 O A:HOH324 2.6 24.0 1.0 O A:HOH322 2.6 11.2 1.0 CG A:ASN175 3.4 18.5 1.0 CD A:GLU21 3.5 25.7 1.0 CG A:ASN120 3.5 16.3 1.0 CG A:ASP229 3.6 19.0 1.0 ND2 A:ASN120 3.8 16.7 1.0 ND2 A:ASN175 3.8 20.0 1.0 OE1 A:GLU21 4.0 23.4 1.0 OD2 A:ASP229 4.1 19.2 1.0 ND2 A:ASN272 4.5 14.2 1.0 OD2 A:ASP121 4.5 15.6 1.0 CG A:GLU21 4.6 21.9 1.0 CB A:ASN175 4.7 15.6 1.0 N A:GLY230 4.7 18.8 1.0 O A:ASN120 4.7 13.4 1.0 CB A:ASP121 4.7 12.2 1.0 O A:SER271 4.7 17.1 1.0 C A:ASP229 4.7 17.8 1.0 CB A:ASP229 4.8 16.2 1.0 CB A:ASN120 4.8 15.1 1.0 O A:ALA74 4.9 13.1 1.0 C A:ASN175 4.9 16.3 1.0 CG A:ASP121 4.9 15.5 1.0 CA A:ASP229 5.0 16.6 1.0 N A:GLY176 5.0 14.9 1.0

Calcium binding site 2 out of 2 in the X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:21.2 occ:1.00 OD2 A:ASP232 2.2 25.1 1.0 O A:HOH326 2.3 19.8 1.0 O A:HOH331 2.3 22.0 1.0 O A:LEU273 2.3 16.8 1.0 O A:HOH327 2.4 16.7 1.0 ND1 A:HIS274 2.5 21.6 1.0 CG A:ASP232 3.2 21.1 1.0 CE1 A:HIS274 3.5 21.5 1.0 CG A:HIS274 3.5 19.9 1.0 C A:LEU273 3.5 16.1 1.0 OD1 A:ASP232 3.6 23.1 1.0 CB A:HIS274 3.7 17.1 1.0 CA A:HIS274 3.8 18.0 1.0 OD1 A:ASN272 4.0 19.0 1.0 N A:HIS274 4.1 15.6 1.0 O A:PRO23 4.1 15.3 1.0 O A:HOH328 4.1 19.6 1.0 O A:MET231 4.2 17.8 1.0 O A:HOH335 4.4 17.1 1.0 CB A:ASP232 4.5 20.3 1.0 O A:HOH325 4.6 25.8 1.0 NE2 A:HIS274 4.6 19.3 1.0 CD2 A:HIS274 4.6 19.2 1.0 N A:LEU273 4.7 17.8 1.0 CA A:LEU273 4.7 17.7 1.0 CG A:ASN272 4.8 14.9 1.0 CD1 A:LEU273 4.8 28.7 1.0 CG A:PRO23 4.9 14.3 1.0

M.M.Blum, S.J.Tomanicek, H.John, B.L.Hanson, H.Ruterjans, B.P.Schoenborn, P.Langan, J.C.Chen. X-Ray Structure of Perdeuterated Diisopropyl Fluorophosphatase (Dfpase): Perdeuteration of Proteins For Neutron Diffraction. Acta Crystallogr.,Sect.F V. 66 379 2010.
ISSN: ESSN 1744-3091
PubMed: 20383004
DOI: 10.1107/S1744309110004318