Calcium in PDB 7ce8: Crystal Structure of T2R-Ttl-COMPOUND11 Complex

The structure of Crystal Structure of T2R-Ttl-COMPOUND11 Complex, PDB code: 7ce8 was solved by L.J.Chen, Q.Chen, Y.Yu, J.H.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.13 / 2.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.25, 157.675, 181.48, 90, 90, 90
R / Rfree (%)	20.7 / 24.2

The structure of Crystal Structure of T2R-Ttl-COMPOUND11 Complex also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of T2R-Ttl-COMPOUND11 Complex (pdb code 7ce8). 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 T2R-Ttl-COMPOUND11 Complex, PDB code: 7ce8:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-COMPOUND11 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-COMPOUND11 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:58.2 occ:1.00 OD2 A:ASP39 2.3 53.8 1.0 OE2 A:GLU55 2.4 58.4 1.0 O A:THR41 2.4 70.2 1.0 OD1 A:ASP39 2.4 58.1 1.0 O A:GLY44 2.4 53.3 1.0 OG1 A:THR41 2.5 78.7 1.0 OE1 A:GLU55 2.5 75.0 1.0 CG A:ASP39 2.7 54.7 1.0 CD A:GLU55 2.8 60.4 1.0 HB A:THR41 3.3 86.1 1.0 CB A:THR41 3.3 71.8 1.0 C A:THR41 3.4 73.0 1.0 HZ A:PHE49 3.5 77.5 1.0 HA3 A:GLY45 3.5 80.6 1.0 C A:GLY44 3.5 70.6 1.0 HD21 A:ASN50 3.7 62.6 1.0 H A:GLY44 3.8 77.5 1.0 CA A:THR41 3.8 73.0 1.0 H A:THR41 3.9 77.7 1.0 CB A:ASP39 4.2 51.1 1.0 N A:THR41 4.2 64.8 1.0 CZ A:PHE49 4.3 64.6 1.0 CG A:GLU55 4.3 56.6 1.0 CA A:GLY45 4.3 67.1 1.0 N A:GLY45 4.3 70.3 1.0 HE1 A:PHE49 4.4 70.5 1.0 N A:GLY44 4.5 64.5 1.0 OD1 A:ASN50 4.5 65.5 1.0 NE2 A:HIS61 4.5 68.8 1.0 ND2 A:ASN50 4.5 52.2 1.0 HB2 A:ASP39 4.5 61.3 1.0 CA A:GLY44 4.5 66.7 1.0 OD2 A:ASP47 4.5 64.1 1.0 HB3 A:ASP39 4.6 61.3 1.0 HG2 A:GLU55 4.6 67.9 1.0 N A:ILE42 4.6 68.4 1.0 HG3 A:GLU55 4.7 67.9 1.0 CG2 A:THR41 4.7 53.8 1.0 HA A:ILE42 4.7 80.2 1.0 CE1 A:PHE49 4.7 58.8 1.0 HA A:THR41 4.8 87.6 1.0 HA2 A:GLY44 4.8 80.1 1.0 HG21 A:THR41 4.8 64.6 1.0 HA2 A:GLY45 4.9 80.6 1.0 CG A:ASN50 5.0 54.8 1.0 HA A:ASP39 5.0 62.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-COMPOUND11 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-COMPOUND11 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:40.1 occ:1.00 OE2 C:GLU55 2.2 40.5 1.0 O C:THR41 2.3 42.3 1.0 OG1 C:THR41 2.3 56.4 1.0 OD2 C:ASP39 2.5 34.4 1.0 O C:GLY44 2.5 44.8 1.0 O C:HOH605 2.5 36.9 1.0 OE1 C:GLU55 2.6 37.0 1.0 OD1 C:ASP39 2.7 44.3 1.0 CD C:GLU55 2.8 35.7 1.0 CG C:ASP39 2.9 39.0 1.0 HA3 C:GLY45 3.3 63.8 1.0 C C:GLY44 3.4 43.0 1.0 C C:THR41 3.4 40.6 1.0 CB C:THR41 3.5 46.5 1.0 HB C:THR41 3.7 55.8 1.0 HZ C:PHE49 3.8 40.0 1.0 H C:GLY44 3.9 50.1 1.0 H C:THR41 3.9 60.8 1.0 CA C:THR41 3.9 48.1 1.0 HD21 C:ASN50 4.0 40.6 1.0 CA C:GLY45 4.1 53.2 1.0 N C:GLY45 4.1 43.0 1.0 CG C:GLU55 4.3 34.1 1.0 OD2 C:ASP47 4.3 58.5 1.0 N C:THR41 4.3 50.7 1.0 HE1 C:PHE49 4.3 36.9 1.0 CA C:GLY44 4.4 41.4 1.0 O C:HOH629 4.4 35.5 1.0 N C:GLY44 4.4 41.8 1.0 CB C:ASP39 4.5 48.6 1.0 HA2 C:GLY44 4.5 49.7 1.0 HA C:ILE42 4.5 47.6 1.0 OD1 C:ASN50 4.5 35.1 1.0 CZ C:PHE49 4.6 33.3 1.0 HG3 C:GLU55 4.6 41.0 1.0 N C:ILE42 4.6 43.8 1.0 HA2 C:GLY45 4.6 63.8 1.0 NE2 C:HIS61 4.6 31.4 1.0 HG2 C:GLU55 4.7 41.0 1.0 CG2 C:THR41 4.7 46.2 1.0 ND2 C:ASN50 4.8 33.8 1.0 HB2 C:ASP39 4.8 58.3 1.0 HB3 C:ASP39 4.8 58.3 1.0 CE1 C:PHE49 4.8 30.8 1.0 HA C:THR41 4.8 57.7 1.0 H C:GLY45 4.9 51.6 1.0 HG23 C:THR41 4.9 55.4 1.0 HG21 C:THR41 4.9 55.4 1.0 CA C:ILE42 5.0 39.7 1.0

L.J.Chen, Q.Chen, J.H.Yang, Y.Yu. Small Molecular Promote Selective Destabilization and Degradation of Tubular Heterodimers By Specific Charging of GLU198 of Beta-Tubulin Through A Low Barrier Hydrogen Bond To Be Published.