Calcium in PDB 5trq: WELO5 Small Molecule Halogenase with Ni(II) and Succinate

The structure of WELO5 Small Molecule Halogenase with Ni(II) and Succinate, PDB code: 5trq was solved by M.A.Mcdonough, E.Gallimore, I.J.Clifton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.22 / 1.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.063, 46.066, 74.437, 91.77, 90.54, 108.71
R / Rfree (%)	18.8 / 20.7

The structure of WELO5 Small Molecule Halogenase with Ni(II) and Succinate also contains other interesting chemical elements:

Nickel

(Ni)

4 atoms

The binding sites of Calcium atom in the WELO5 Small Molecule Halogenase with Ni(II) and Succinate (pdb code 5trq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the WELO5 Small Molecule Halogenase with Ni(II) and Succinate, PDB code: 5trq:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the WELO5 Small Molecule Halogenase with Ni(II) and Succinate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of WELO5 Small Molecule Halogenase with Ni(II) and Succinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca306 b:16.0 occ:1.00 OD1 A:ASN267 2.3 17.9 0.5 O A:HOH540 2.4 17.5 1.0 O B:SER239 2.4 15.2 1.0 OE2 A:GLU198 2.5 20.6 1.0 OE1 A:GLU198 2.6 19.5 1.0 CD A:GLU198 2.9 16.9 1.0 CG A:ASN267 3.5 18.5 0.5 C B:SER239 3.6 12.7 1.0 CB A:ASN267 4.1 21.3 0.5 N B:SER239 4.1 14.6 1.0 O B:HOH569 4.3 33.2 1.0 N A:ASN267 4.4 16.9 0.5 N A:ASN267 4.4 13.4 0.5 CB A:ASN267 4.4 13.8 0.5 CA B:SER239 4.4 11.3 1.0 CG A:GLU198 4.4 15.4 1.0 O B:HOH473 4.5 19.6 1.0 OG B:SER239 4.5 18.0 1.0 O A:HOH634 4.6 35.5 1.0 ND2 A:ASN267 4.6 21.1 0.5 N B:VAL240 4.6 12.3 1.0 CA B:VAL240 4.8 12.1 0.5 O A:HOH444 4.8 15.8 1.0 CA B:VAL240 4.8 11.8 0.5 CA A:ASN267 4.9 14.7 0.5 CG1 B:VAL240 4.9 19.8 0.5 O A:HOH409 4.9 29.4 0.5

Calcium binding site 2 out of 2 in the WELO5 Small Molecule Halogenase with Ni(II) and Succinate


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of WELO5 Small Molecule Halogenase with Ni(II) and Succinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca307 b:12.3 occ:1.00 OE2 A:GLU202 2.3 12.0 1.0 OE2 B:GLU202 2.3 12.4 1.0 O B:HOH611 2.3 17.8 1.0 O A:HOH622 2.4 18.5 1.0 O B:HOH496 2.4 15.3 1.0 O A:HOH516 2.5 14.8 1.0 CD A:GLU202 3.4 12.1 1.0 CD B:GLU202 3.4 11.4 1.0 O B:HOH645 3.9 35.3 1.0 CG A:GLU202 4.0 11.3 1.0 CG B:GLU202 4.0 12.8 1.0 O B:HOH648 4.2 49.2 1.0 N A:GLY200 4.3 11.3 1.0 N B:GLY200 4.3 12.3 1.0 OE1 B:GLU202 4.4 11.2 1.0 OE1 A:GLU202 4.4 11.5 1.0 O B:HOH649 4.4 32.9 1.0 O A:HOH660 4.5 31.4 1.0 O B:HOH556 4.6 22.0 1.0 O A:HOH556 4.7 24.0 1.0 O B:GLY200 4.8 11.1 1.0 O A:GLY200 4.9 11.1 1.0 CA A:ALA199 5.0 11.6 1.0 CA B:ALA199 5.0 12.7 1.0 CA A:GLY200 5.0 10.5 1.0

E.O.Gallimore, M.A.Mcdonough, I.J.Clifton, C.J.Schofield. WELO5 Small Molecule Halogenase with Ni(II) and Succinate To Be Published.