Calcium in PDB 3byc: Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H

All present enzymatic activity of Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H:
3.1.8.2;

The structure of Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H, PDB code: 3byc was solved by M.-M.Blum, M.Mustyakimov, H.Ruterjans, 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)	N/A / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.441, 83.291, 87.509, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 25.2

The binding sites of Calcium atom in the Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H (pdb code 3byc). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H, PDB code: 3byc:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca900 b:10.1 occ:0.63 D1 A:DOD1033 2.0 12.6 1.0 OD1 A:ASP229 2.4 16.3 1.0 OD1 A:ASN175 2.4 13.2 1.0 OE2 A:GLU21 2.4 12.0 1.0 O A:DOD1034 2.4 18.3 1.0 OD1 A:ASN120 2.5 13.7 1.0 O A:DOD1033 2.5 26.0 1.0 O A:DOD1032 2.5 15.7 1.0 D2 A:DOD1033 2.8 35.6 1.0 D2 A:DOD1034 2.9 30.4 1.0 D2 A:DOD1032 3.0 24.9 1.0 D1 A:DOD1034 3.2 29.5 1.0 D1 A:DOD1032 3.3 29.1 1.0 CD A:GLU21 3.4 19.7 1.0 CG A:ASN175 3.4 20.0 1.0 HD22 A:ASN175 3.4 22.7 0.7 CG A:ASP229 3.5 14.2 1.0 CG A:ASN120 3.5 17.2 1.0 HB2 A:ASP121 3.8 13.4 1.0 OE1 A:GLU21 3.8 7.8 1.0 ND2 A:ASN120 3.9 18.5 1.0 OD2 A:ASP229 3.9 12.2 1.0 ND2 A:ASN175 3.9 13.4 1.0 O A:DOD1010 4.1 45.0 0.8 D1 A:DOD1140 4.2 47.0 0.3 O A:DOD1140 4.2 53.7 0.3 ND2 A:ASN272 4.2 22.1 1.0 HG A:SER271 4.3 12.0 0.6 D2 A:DOD1140 4.3 47.3 0.3 D1 A:DOD1010 4.4 45.8 0.8 HB1 A:ALA74 4.5 23.9 1.0 OD2 A:ASP121 4.5 12.4 1.0 HA A:ASP229 4.6 2.1 1.0 C A:ASP229 4.7 14.0 1.0 O A:ASN120 4.7 16.2 1.0 D2 A:DOD1010 4.7 46.1 0.8 HA A:ASN175 4.7 13.4 1.0 O A:ALA74 4.7 10.5 1.0 CB A:ASN175 4.7 7.6 1.0 CB A:ASP229 4.7 15.4 1.0 N A:GLY230 4.7 10.6 1.0 CG A:GLU21 4.7 21.3 1.0 CB A:ASP121 4.8 6.5 1.0 HG3 A:GLU21 4.8 19.9 1.0 HA2 A:GLY230 4.8 17.7 1.0 HB2 A:ASN272 4.8 2.0 1.0 CB A:ASN120 4.8 18.5 1.0 OG A:SER271 4.8 17.1 1.0 HD21 A:ASN120 4.8 23.6 0.8 C A:ASN175 4.9 14.0 1.0 H A:GLY230 4.9 14.0 0.8 CA A:ASP229 4.9 12.6 1.0 HA2 A:GLY176 4.9 20.8 1.0 HB3 A:ASN120 4.9 20.7 1.0 O A:ASP229 4.9 13.1 1.0 CG A:ASP121 5.0 12.6 1.0 HE1 A:PHE173 5.0 4.0 1.0

Calcium binding site 2 out of 2 in the Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Joint Neutron and X-Ray Structure of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy of H within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca901 b:9.8 occ:1.00 OD2 A:ASP232 2.2 14.4 1.0 O A:LEU273 2.2 11.8 1.0 O A:DOD1055 2.4 26.9 0.9 O A:DOD1052 2.4 15.2 1.0 O A:DOD1015 2.4 14.9 1.0 ND1 A:HIS274 2.4 15.7 1.0 D1 A:DOD1055 2.8 29.6 0.9 D2 A:DOD1052 2.8 29.4 1.0 D2 A:DOD1015 2.9 19.5 1.0 D1 A:DOD1015 2.9 17.2 1.0 D1 A:DOD1052 3.1 16.8 1.0 HA A:HIS274 3.2 14.3 1.0 D2 A:DOD1055 3.2 16.3 0.9 CG A:ASP232 3.2 16.0 1.0 CE1 A:HIS274 3.3 11.6 1.0 C A:LEU273 3.4 14.8 1.0 HB2 A:HIS274 3.4 2.0 1.0 CG A:HIS274 3.5 15.0 1.0 HE1 A:HIS274 3.5 28.6 1.0 OD1 A:ASP232 3.6 15.9 1.0 HD13 A:LEU273 3.7 14.8 1.0 CB A:HIS274 3.7 11.9 1.0 CA A:HIS274 3.8 13.7 1.0 HG2 A:PRO23 3.9 2.0 1.0 OD1 A:ASN272 4.0 8.8 1.0 H A:LEU273 4.0 11.6 0.1 N A:HIS274 4.1 18.7 1.0 O A:PRO23 4.1 16.2 1.0 O A:DOD1054 4.2 24.1 1.0 O A:MET231 4.3 15.0 1.0 D1 A:DOD1054 4.3 27.0 1.0 D1 A:DOD1064 4.4 28.4 1.0 O A:DOD1056 4.4 16.1 1.0 HB2 A:ASP232 4.4 3.5 1.0 CB A:ASP232 4.5 10.4 1.0 NE2 A:HIS274 4.5 7.8 1.0 D2 A:DOD1056 4.5 33.9 1.0 O A:DOD1036 4.6 22.7 1.0 CD2 A:HIS274 4.6 15.3 1.0 CA A:LEU273 4.6 15.7 1.0 N A:LEU273 4.6 18.8 1.0 D2 A:DOD1036 4.7 31.2 1.0 HE22 A:GLN77 4.7 12.2 0.1 CD1 A:LEU273 4.8 29.1 1.0 HD2 A:PRO23 4.8 2.0 1.0 HB3 A:HIS274 4.8 2.0 1.0 CG A:ASN272 4.9 11.7 1.0 D1 A:DOD1036 4.9 13.8 1.0 CG A:PRO23 4.9 10.9 1.0 HE21 A:GLN77 5.0 15.0 0.6

M.M.Blum, M.Mustyakimov, H.Ruterjans, K.Kehe, B.P.Schoenborn, P.Langan, J.C.Chen. Rapid Determination of Hydrogen Positions and Protonation States of Diisopropyl Fluorophosphatase By Joint Neutron and X-Ray Diffraction Refinement. Proc.Natl.Acad.Sci.Usa V. 106 713 2009.
ISSN: ISSN 0027-8424
PubMed: 19136630
DOI: 10.1073/PNAS.0807842106