Calcium in PDB 7ce6: Crystal Structure of T2R-Ttl-COMPOUND9 Complex

The structure of Crystal Structure of T2R-Ttl-COMPOUND9 Complex, PDB code: 7ce6 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)	46.99 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.305, 157.529, 182.426, 90, 90, 90
R / Rfree (%)	22.4 / 24.9

The structure of Crystal Structure of T2R-Ttl-COMPOUND9 Complex also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of T2R-Ttl-COMPOUND9 Complex (pdb code 7ce6). 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-COMPOUND9 Complex, PDB code: 7ce6:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of T2R-Ttl-COMPOUND9 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-COMPOUND9 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:57.8 occ:1.00 O A:GLY44 2.3 60.7 1.0 OD2 A:ASP39 2.4 57.6 1.0 OG1 A:THR41 2.4 78.8 1.0 OE2 A:GLU55 2.5 59.9 1.0 OD1 A:ASP39 2.5 56.2 1.0 O A:THR41 2.6 65.4 1.0 OE1 A:GLU55 2.6 61.9 1.0 CG A:ASP39 2.8 56.5 1.0 CD A:GLU55 2.9 60.3 1.0 HA3 A:GLY45 3.1 76.3 1.0 HZ A:PHE49 3.3 69.6 1.0 C A:GLY44 3.3 63.1 1.0 CB A:THR41 3.4 65.1 1.0 HB A:THR41 3.4 78.1 1.0 C A:THR41 3.6 66.7 1.0 H A:GLY44 3.8 73.8 1.0 H A:THR41 3.8 71.9 1.0 HD21 A:ASN50 3.9 65.4 1.0 CA A:THR41 3.9 64.2 1.0 CA A:GLY45 3.9 63.6 1.0 N A:GLY45 4.0 61.0 1.0 CZ A:PHE49 4.1 58.0 1.0 HA2 A:GLY45 4.2 76.3 1.0 N A:THR41 4.2 59.9 1.0 CB A:ASP39 4.3 53.6 1.0 O A:HOH615 4.3 55.2 1.0 HE1 A:PHE49 4.4 69.7 1.0 CA A:GLY44 4.4 65.2 1.0 CG A:GLU55 4.4 59.3 1.0 N A:GLY44 4.4 61.5 1.0 OD1 A:ASN50 4.5 56.6 1.0 OD2 A:ASP47 4.6 66.5 1.0 NE2 A:HIS61 4.6 63.3 1.0 HB2 A:ASP39 4.6 64.3 1.0 HA2 A:GLY44 4.6 78.2 1.0 CG2 A:THR41 4.7 60.2 1.0 ND2 A:ASN50 4.7 54.5 1.0 HB3 A:ASP39 4.7 64.3 1.0 CE1 A:PHE49 4.7 58.1 1.0 HG2 A:GLU55 4.7 71.1 1.0 N A:ILE42 4.8 65.4 1.0 HG21 A:THR41 4.8 72.2 1.0 HG3 A:GLU55 4.8 71.1 1.0 H A:GLY45 4.8 73.3 1.0 HA A:THR41 4.8 77.1 1.0 HA A:ILE42 4.9 79.5 1.0 HG23 A:THR41 5.0 72.2 1.0 HA A:ASP39 5.0 65.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of T2R-Ttl-COMPOUND9 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-COMPOUND9 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:40.6 occ:1.00 OE2 C:GLU55 2.3 39.9 1.0 OG1 C:THR41 2.4 54.0 1.0 O C:THR41 2.4 49.4 1.0 OD2 C:ASP39 2.4 38.7 1.0 O C:GLY44 2.4 44.2 1.0 OD1 C:ASP39 2.6 44.1 1.0 O C:HOH608 2.7 37.2 1.0 OE1 C:GLU55 2.7 37.5 1.0 CG C:ASP39 2.9 42.0 1.0 CD C:GLU55 2.9 36.8 1.0 HA3 C:GLY45 3.2 54.3 1.0 C C:GLY44 3.4 44.6 1.0 C C:THR41 3.4 47.1 1.0 CB C:THR41 3.4 47.4 1.0 HB C:THR41 3.6 56.9 1.0 H C:GLY44 3.8 49.8 1.0 CA C:THR41 3.9 48.8 1.0 H C:THR41 3.9 59.0 1.0 CA C:GLY45 4.0 45.3 1.0 N C:GLY45 4.0 43.8 1.0 HZ C:PHE49 4.1 43.2 1.0 HD21 C:ASN50 4.1 39.6 1.0 N C:THR41 4.2 49.1 1.0 OD2 C:ASP47 4.2 52.6 1.0 HE1 C:PHE49 4.3 42.4 1.0 CA C:GLY44 4.4 44.9 1.0 CG C:GLU55 4.4 34.6 1.0 CB C:ASP39 4.4 44.6 1.0 N C:GLY44 4.4 41.5 1.0 HA2 C:GLY45 4.4 54.3 1.0 NE2 C:HIS61 4.5 33.5 1.0 HA C:ILE42 4.5 55.3 1.0 N C:ILE42 4.6 47.6 1.0 HA2 C:GLY44 4.6 53.8 1.0 OD1 C:ASN50 4.6 34.2 1.0 HG3 C:GLU55 4.7 41.5 1.0 CG2 C:THR41 4.7 42.9 1.0 HB3 C:ASP39 4.7 53.5 1.0 CZ C:PHE49 4.8 36.0 1.0 HA C:THR41 4.8 58.6 1.0 HB2 C:ASP39 4.8 53.5 1.0 HG2 C:GLU55 4.8 41.5 1.0 H C:GLY45 4.8 52.5 1.0 HG21 C:THR41 4.9 51.5 1.0 CE1 C:PHE49 4.9 35.3 1.0 ND2 C:ASN50 4.9 33.0 1.0 HG23 C:THR41 4.9 51.5 1.0 CA C:ILE42 5.0 46.1 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.