Calcium in PDB 7emj: Crystal Structure of T2R-Ttl-Barbigerone Complex

The structure of Crystal Structure of T2R-Ttl-Barbigerone Complex, PDB code: 7emj was solved by J.H.Yang, W.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.90 / 2.33
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.03, 157.252, 180.606, 90, 90, 90
R / Rfree (%)	19.8 / 24.1

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

Magnesium

(Mg)

5 atoms

The binding sites of Calcium atom in the Crystal Structure of T2R-Ttl-Barbigerone Complex (pdb code 7emj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Crystal Structure of T2R-Ttl-Barbigerone Complex, PDB code: 7emj:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone 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-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:58.3 occ:0.00 O A:GLY44 2.3 42.5 1.0 OG1 A:THR41 2.3 56.6 1.0 OD1 A:ASP39 2.4 60.2 1.0 OD2 A:ASP39 2.4 54.5 1.0 OE2 A:GLU55 2.6 49.9 1.0 HA3 A:GLY45 2.6 83.1 1.0 CG A:ASP39 2.7 53.0 1.0 HZ A:PHE49 2.9 60.0 1.0 O A:THR41 3.2 69.8 1.0 OE1 A:GLU55 3.2 54.1 1.0 CD A:GLU55 3.3 58.8 1.0 C A:GLY44 3.3 52.2 1.0 CA A:GLY45 3.5 69.2 1.0 CB A:THR41 3.6 60.2 1.0 HD21 A:ASN50 3.7 60.2 1.0 HB A:THR41 3.7 72.3 1.0 CZ A:PHE49 3.7 49.9 1.0 N A:GLY45 3.8 49.5 1.0 HA2 A:GLY45 3.9 83.1 1.0 OD1 A:ASN50 3.9 51.3 1.0 OD2 A:ASP47 3.9 58.4 1.0 H A:THR41 4.0 85.6 1.0 C A:THR41 4.1 66.0 1.0 H A:GLY44 4.1 64.7 1.0 CB A:ASP39 4.2 56.7 1.0 CA A:THR41 4.2 55.6 1.0 HE1 A:PHE49 4.3 60.3 1.0 ND2 A:ASN50 4.4 50.1 1.0 CE1 A:PHE49 4.4 50.2 1.0 HB2 A:ASP39 4.4 68.1 1.0 N A:THR41 4.5 71.3 1.0 CG A:ASP47 4.5 55.0 1.0 CG A:ASN50 4.6 51.6 1.0 CA A:GLY44 4.6 53.2 1.0 HE2 A:PHE49 4.6 57.2 1.0 C A:GLY45 4.6 66.6 1.0 CE2 A:PHE49 4.6 47.6 1.0 H A:GLY45 4.7 59.5 1.0 HB3 A:ASP39 4.7 68.1 1.0 HG21 A:THR41 4.7 66.3 1.0 CG2 A:THR41 4.7 55.2 1.0 N A:GLY44 4.7 53.9 1.0 HA A:ASP39 4.7 77.7 1.0 H A:ASP47 4.7 66.5 1.0 HB2 A:ASP47 4.8 58.0 1.0 CG A:GLU55 4.8 57.1 1.0 NE2 A:HIS61 4.9 58.4 1.0 HA2 A:GLY44 4.9 63.9 1.0 HG23 A:THR41 5.0 66.3 1.0 CA A:ASP39 5.0 64.7 1.0

Calcium binding site 2 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone 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-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:37.2 occ:0.00 O A:HOH726 3.2 36.8 1.0 HG A:SER158 3.5 42.0 1.0 OG A:SER158 3.7 35.0 1.0 HZ3 A:LYS166 3.8 46.4 1.0 O E:HOH203 3.9 45.1 1.0 HZ1 A:LYS166 4.0 46.4 1.0 HB3 A:SER158 4.1 38.8 1.0 HA A:HIS197 4.2 30.9 1.0 O A:GLY162 4.2 42.6 1.0 NZ A:LYS166 4.3 38.7 1.0 CB A:SER158 4.4 32.3 1.0 HZ2 A:LYS166 4.5 46.4 1.0 HA A:SER158 4.5 47.5 1.0 O A:GLU196 4.6 43.4 1.0 O A:HOH650 4.6 39.1 1.0 HA2 A:GLY162 4.8 54.6 1.0 O A:HIS197 5.0 34.1 1.0 OD1 A:ASP199 5.0 34.1 1.0 O A:LYS164 5.0 42.0 1.0

Calcium binding site 3 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone 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-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca503 b:50.6 occ:0.00 O B:HOH735 2.7 69.2 1.0 O B:HOH673 2.7 54.6 1.0 HB3 B:ASP116 3.4 39.0 1.0 OD1 B:ASP120 4.2 31.1 1.0 CB B:ASP116 4.3 32.5 1.0 OD1 B:ASP116 4.5 66.2 1.0 CG B:ASP116 4.5 27.4 1.0 OD2 B:ASP120 4.6 39.0 1.0 HB2 B:ASP116 4.8 39.0 1.0 CG B:ASP120 4.9 34.3 1.0

Calcium binding site 4 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of T2R-Ttl-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca504 b:68.0 occ:0.00 OE2 B:GLU113 3.0 87.2 1.0 OE1 B:GLU113 3.0 89.5 1.0 CD B:GLU113 3.4 80.2 1.0 OE1 B:GLU110 4.7 34.9 1.0 CG B:GLU113 4.9 66.2 1.0

Calcium binding site 5 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of T2R-Ttl-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca503 b:36.4 occ:0.00 OG1 C:THR41 2.2 39.4 1.0 OE2 C:GLU55 2.3 40.1 1.0 OD2 C:ASP39 2.3 36.2 1.0 O C:GLY44 2.4 32.5 1.0 O C:THR41 2.4 44.0 1.0 OD1 C:ASP39 2.6 38.4 1.0 CG C:ASP39 2.8 38.3 1.0 CD C:GLU55 3.0 31.2 1.0 OE1 C:GLU55 3.0 30.6 1.0 HA3 C:GLY45 3.1 49.4 1.0 CB C:THR41 3.3 32.6 1.0 C C:THR41 3.4 34.7 1.0 HB C:THR41 3.4 39.2 1.0 C C:GLY44 3.5 35.0 1.0 H C:THR41 3.5 52.3 1.0 CA C:THR41 3.7 38.7 1.0 H C:GLY44 3.8 40.0 1.0 HZ C:PHE49 3.9 33.6 1.0 CA C:GLY45 4.0 41.1 1.0 N C:THR41 4.0 43.6 1.0 N C:GLY45 4.1 34.0 1.0 OD2 C:ASP47 4.2 38.6 1.0 CB C:ASP39 4.3 41.5 1.0 HA2 C:GLY45 4.4 49.4 1.0 HD21 C:ASN50 4.4 28.7 1.0 HE1 C:PHE49 4.4 39.3 1.0 CG C:GLU55 4.5 30.1 1.0 N C:GLY44 4.5 33.4 1.0 OD1 C:ASN50 4.6 26.5 1.0 CG2 C:THR41 4.6 28.8 1.0 N C:ILE42 4.6 37.8 1.0 CA C:GLY44 4.6 30.0 1.0 HB3 C:ASP39 4.6 49.9 1.0 HA C:THR41 4.6 46.5 1.0 CZ C:PHE49 4.7 28.0 1.0 HG3 C:GLU55 4.7 36.2 1.0 HG21 C:THR41 4.7 34.6 1.0 HB2 C:ASP39 4.8 49.9 1.0 HA C:ILE42 4.8 39.5 1.0 HG23 C:THR41 4.8 34.6 1.0 CE1 C:PHE49 4.9 32.7 1.0 O C:HOH621 4.9 35.0 1.0 HG2 C:GLU55 4.9 36.2 1.0 H C:GLY45 5.0 40.8 1.0 HA2 C:GLY44 5.0 36.1 1.0 NE2 C:HIS61 5.0 26.6 1.0

Calcium binding site 6 out of 6 in the Crystal Structure of T2R-Ttl-Barbigerone Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of T2R-Ttl-Barbigerone Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca503 b:49.4 occ:0.00 HH21 D:ARG308 2.5 76.0 1.0 NH2 D:ARG308 2.6 63.3 1.0 O D:HOH647 2.7 38.1 1.0 HH22 D:ARG308 2.7 76.0 1.0 CZ D:ARG308 3.1 69.4 1.0 HB3 D:ASN339 3.2 35.5 1.0 OD1 D:ASN339 3.3 38.0 1.0 CG D:ASN339 3.5 35.9 1.0 HE D:ARG308 3.5 69.8 1.0 HE2 D:TYR312 3.5 35.3 1.0 NE D:ARG308 3.6 58.1 1.0 HD1 D:PHE296 3.6 44.2 1.0 CB D:ASN339 3.8 29.5 1.0 HB3 D:PHE296 3.8 54.7 1.0 NH1 D:ARG308 3.8 66.9 1.0 HB2 D:ASN339 3.9 35.5 1.0 HH12 D:ARG308 3.9 80.3 1.0 HD2 D:TYR342 4.0 33.7 1.0 HG3 D:ARG308 4.1 60.5 1.0 HB2 D:TYR342 4.1 34.8 1.0 HG2 D:ARG308 4.1 60.5 1.0 ND2 D:ASN339 4.2 36.6 1.0 CD1 D:PHE296 4.3 36.8 1.0 CD2 D:TYR342 4.4 28.1 1.0 HH11 D:ARG308 4.4 80.3 1.0 CE2 D:TYR312 4.5 29.4 1.0 HD21 D:ASN339 4.5 44.0 1.0 CG D:ARG308 4.5 50.4 1.0 HB2 D:PRO307 4.6 38.0 1.0 O D:PHE296 4.6 40.0 1.0 HG22 D:VAL335 4.6 68.2 1.0 HE1 D:PHE343 4.6 35.7 1.0 HD22 D:ASN339 4.6 44.0 1.0 CB D:PHE296 4.7 45.6 1.0 HB3 D:TYR342 4.7 34.8 1.0 CD D:ARG308 4.7 48.1 1.0 CB D:TYR342 4.7 29.0 1.0 HG2 D:PRO307 4.7 41.8 1.0 CG D:TYR342 4.8 29.7 1.0 HZ D:PHE343 4.8 38.1 1.0 CG D:PHE296 4.9 43.7 1.0

J.H.Yang, W.Yan. Crystal Structure of T2R-Ttl-Barbigerone Complex To Be Published.