Calcium in PDB 3r41: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo:
3.8.1.3;

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo, PDB code: 3r41 was solved by P.W.Y.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.39 / 1.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.690, 78.100, 85.100, 90.00, 103.41, 90.00
R / Rfree (%)	14.2 / 16.9

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Calcium atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo (pdb code 3r41). 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 the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo, PDB code: 3r41:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:15.3 occ:0.50 O A:HOH494 2.3 23.6 1.0 O A:HOH408 2.4 28.1 1.0 O A:HOH417 2.4 24.3 1.0 O A:HOH510 2.4 20.8 1.0 OD1 A:ASP30 4.2 17.6 1.0 O A:ARG57 4.3 14.8 1.0 O A:HOH561 4.6 19.9 1.0 O A:GLU56 4.6 15.7 1.0 O A:ASP30 4.6 9.9 1.0 C A:ARG57 4.8 11.2 1.0 CA A:ARG57 4.8 11.7 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo


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 the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Apo within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca305 b:10.5 occ:0.50 OE1 B:GLN255 2.4 15.1 0.7 O B:HOH322 2.4 19.4 1.0 O B:HOH394 2.4 18.8 1.0 O B:GLN255 2.5 14.6 0.7 O B:HOH340 2.5 17.6 1.0 O B:HOH449 2.5 20.4 1.0 CD B:GLN255 3.4 12.4 0.7 C B:GLN255 3.6 12.1 0.7 CB B:GLN255 4.0 12.2 0.7 O B:HOH492 4.2 36.0 1.0 CG B:GLN255 4.2 13.5 0.7 CA B:GLN255 4.3 12.5 0.7 NE2 B:GLN255 4.3 14.5 0.7 O B:HOH437 4.4 28.3 1.0 O B:ALA258 4.4 15.0 0.5 O B:SER256 4.5 14.5 0.7 N B:SER256 4.5 11.8 0.7 CA B:SER256 4.5 13.8 0.7 O B:HOH421 4.6 20.1 1.0 C B:SER256 4.6 12.4 0.7 O B:HOH469 4.8 25.0 1.0 O B:HOH422 4.9 23.2 1.0

P.W.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai. Mapping the Reaction Coordinates of Enzymatic Defluorination. J.Am.Chem.Soc. V. 133 7461 2011.
ISSN: ISSN 0002-7863
PubMed: 21510690
DOI: 10.1021/JA200277D