Calcium in PDB 5xi5: Crystal Structure of T2R-Ttl-PO5 Complex

The structure of Crystal Structure of T2R-Ttl-PO5 Complex, PDB code: 5xi5 was solved by Y.Chu, Y.Wang, J.Yang, W.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	119.17 / 2.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.251, 157.375, 182.467, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 26.5

The structure of Crystal Structure of T2R-Ttl-PO5 Complex also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of T2R-Ttl-PO5 Complex (pdb code 5xi5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of T2R-Ttl-PO5 Complex, PDB code: 5xi5:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of T2R-Ttl-PO5 Complex


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 T2R-Ttl-PO5 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:63.9 occ:1.00 O A:GLY44 2.4 60.8 1.0 O A:THR41 2.5 71.8 1.0 OE2 A:GLU55 2.5 61.8 1.0 OD1 A:ASP39 2.6 59.3 1.0 OD2 A:ASP39 2.8 61.3 1.0 OG1 A:THR41 2.8 71.0 1.0 CG A:ASP39 3.1 60.8 1.0 CD A:GLU55 3.3 63.3 1.0 OE1 A:GLU55 3.3 62.3 1.0 C A:GLY44 3.4 64.6 1.0 C A:THR41 3.6 69.9 1.0 CB A:THR41 3.6 69.8 1.0 CA A:GLY45 3.9 64.3 1.0 CA A:THR41 4.0 70.3 1.0 N A:GLY45 4.1 63.5 1.0 OD1 A:ASN50 4.3 55.7 1.0 N A:THR41 4.3 68.9 1.0 CA A:GLY44 4.5 66.3 1.0 OD2 A:ASP47 4.6 54.8 1.0 CB A:ASP39 4.6 60.5 1.0 CZ A:PHE49 4.6 59.1 1.0 N A:GLY44 4.7 66.4 1.0 ND2 A:ASN50 4.7 55.1 1.0 N A:ILE42 4.7 68.0 1.0 CG A:GLU55 4.8 63.8 1.0 CG A:ASN50 4.9 55.1 1.0 NE2 A:HIS61 5.0 65.3 1.0 O A:HOH614 5.0 32.4 1.0 CG2 A:THR41 5.0 69.1 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of T2R-Ttl-PO5 Complex


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 T2R-Ttl-PO5 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca504 b:67.2 occ:1.00 OE1 B:GLU111 2.6 63.8 1.0 CD B:GLU111 3.5 60.6 1.0 OE2 B:GLU111 3.7 63.3 1.0 OE1 B:GLU108 4.2 38.7 1.0 CG B:GLU111 4.9 56.2 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of T2R-Ttl-PO5 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of T2R-Ttl-PO5 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:58.9 occ:1.00 OG1 C:THR41 2.3 59.0 1.0 OD1 C:ASP39 2.5 51.4 1.0 OE2 C:GLU55 2.5 42.1 1.0 O C:GLY44 2.6 56.0 1.0 O C:THR41 2.8 60.9 1.0 OD2 C:ASP39 2.8 49.2 1.0 CG C:ASP39 3.1 51.2 1.0 OE1 C:GLU55 3.1 41.2 1.0 CD C:GLU55 3.2 40.9 1.0 C C:GLY44 3.6 55.4 1.0 OD2 C:ASP47 3.6 46.0 1.0 CB C:THR41 3.6 58.5 1.0 C C:THR41 3.8 58.5 1.0 CA C:GLY45 3.9 53.5 1.0 N C:GLY45 4.1 54.3 1.0 CA C:THR41 4.1 58.5 1.0 OD1 C:ASN50 4.1 34.0 1.0 N C:THR41 4.4 58.4 1.0 CZ C:PHE49 4.4 37.9 1.0 CB C:ASP39 4.6 52.1 1.0 CE1 C:PHE49 4.7 37.4 1.0 CG C:GLU55 4.7 39.1 1.0 CA C:GLY44 4.7 55.4 1.0 CG2 C:THR41 4.7 58.7 1.0 CG C:ASP47 4.8 44.1 1.0 N C:GLY44 4.9 55.6 1.0 ND2 C:ASN50 5.0 33.1 1.0 CG C:ASN50 5.0 32.8 1.0 C C:GLY45 5.0 53.9 1.0

Y.Chu, Y.Wang, J.Yang, W.Li. Synthesis, Biological Evaluation and X-Ray Structure of Anti-Microtubule Agents To Be Published.