Chlorine in PDB 5fbk: Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor

The structure of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor, PDB code: 5fbk was solved by T.Zhang, C.Zhang, C.L.Miller, J.Zou, K.W.Moremen, E.M.Brown, J.J.Yang, J.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.77 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	170.872, 82.916, 94.256, 90.00, 105.10, 90.00
R / Rfree (%)	19 / 22.3

The structure of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor (pdb code 5fbk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor, PDB code: 5fbk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:42.1 occ:1.00 O A:HOH827 2.7 28.6 1.0 OG1 A:THR100 2.8 34.4 1.0 N A:THR145 3.2 27.7 1.0 CG2 A:THR100 3.3 35.7 1.0 N A:PRO39 3.4 29.0 1.0 CD A:PRO39 3.5 29.3 1.0 C A:PHE38 3.5 29.1 1.0 CB A:THR100 3.6 34.6 1.0 OG1 A:THR145 3.6 34.4 1.0 CB A:ALA144 3.6 26.4 1.0 CA A:PHE38 3.7 29.7 1.0 CB A:THR145 3.7 32.4 1.0 N A:PHE38 3.9 28.6 1.0 OH A:TYR167 3.9 30.9 1.0 O A:LEU37 4.0 31.9 1.0 CG A:PRO39 4.0 30.5 1.0 C A:LEU37 4.0 30.5 1.0 CA A:ALA144 4.0 26.1 1.0 CB A:PRO39 4.1 31.3 1.0 CA A:THR145 4.1 31.1 1.0 C A:ALA144 4.1 27.4 1.0 O A:PHE38 4.1 30.9 1.0 CA A:PRO39 4.2 32.6 1.0 CB A:LEU37 4.7 35.1 1.0 OD1 A:ASN102 4.8 50.7 1.0 CG1 A:VAL149 4.8 25.2 1.0 N A:GLY146 4.9 29.4 1.0 CA A:THR100 4.9 35.2 1.0 N A:THR100 5.0 35.8 1.0 CA A:LEU37 5.0 32.5 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:51.2 occ:1.00 O A:HOH750 2.7 33.8 1.0 N A:SER182 2.9 29.6 1.0 O A:ALA154 3.1 29.5 1.0 OG A:SER182 3.2 31.7 1.0 N A:LYS181 3.2 31.0 1.0 C A:PHE180 3.3 31.3 1.0 O A:HOH717 3.3 31.0 1.0 CA A:PHE180 3.4 28.7 1.0 CA A:GLY158 3.6 31.9 1.0 N A:PHE183 3.6 31.3 1.0 CA A:SER182 3.6 31.2 1.0 CB A:ALA154 3.7 29.2 1.0 C A:SER182 3.8 31.5 1.0 O A:PHE180 3.8 32.0 1.0 C A:ALA154 3.8 31.2 1.0 CB A:SER182 3.8 31.5 1.0 N A:GLY158 3.8 31.1 1.0 CB A:PHE180 3.9 27.7 1.0 C A:LYS181 3.9 34.7 1.0 CA A:ALA154 4.0 29.8 1.0 CA A:LYS181 4.1 36.5 1.0 CB A:PHE183 4.1 27.6 1.0 CA A:PHE183 4.4 28.5 1.0 CD1 A:PHE180 4.6 26.6 1.0 O A:SER182 4.6 32.9 1.0 O A:GLN179 4.7 27.8 1.0 CG A:PHE180 4.8 27.2 1.0 N A:PHE180 4.8 29.9 1.0 CB A:LYS181 4.8 40.6 1.0 C A:LEU157 4.9 31.0 1.0 N A:ASN155 5.0 30.3 1.0 C A:GLY158 5.0 35.4 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl608 b:57.8 occ:1.00 O A:HOH824 3.0 50.1 1.0 O A:HOH762 3.0 39.1 1.0 OG A:SER302 3.0 38.0 1.0 CB A:SER302 3.6 38.2 1.0 CD A:PRO274 3.9 33.5 1.0 CE1 A:PHE42 4.0 39.7 1.0 CD1 A:LEU304 4.1 39.7 1.0 CA A:SER302 4.2 39.3 1.0 CA A:GLY273 4.3 31.9 1.0 CG A:LEU304 4.4 40.5 1.0 N A:GLY273 4.5 32.3 1.0 CZ A:PHE42 4.5 41.0 1.0 CZ3 A:TCR601 4.5 40.9 1.0 CG A:PRO274 4.6 35.0 1.0 NH1 A:ARG66 4.7 41.2 1.0 O A:ALA298 4.8 36.4 1.0 O A:HOH814 4.8 49.7 1.0 O A:HOH789 4.8 39.0 1.0 N A:SER303 4.8 41.2 1.0 N A:PRO274 4.8 31.8 1.0 CH2 A:TCR601 4.9 39.2 1.0 C A:SER302 4.9 40.9 1.0 CD1 A:PHE42 4.9 38.6 1.0 O A:HOH739 4.9 47.6 1.0 CB A:LEU304 4.9 41.2 1.0 C A:GLY273 5.0 31.6 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl606 b:43.0 occ:1.00 O B:HOH830 2.4 29.0 1.0 OG1 B:THR100 2.8 23.6 1.0 N B:THR145 3.2 23.8 1.0 CG2 B:THR100 3.5 26.6 1.0 OG1 B:THR145 3.5 26.7 1.0 CD B:PRO39 3.5 26.3 1.0 N B:PRO39 3.6 25.6 1.0 CB B:THR145 3.6 24.9 1.0 CB B:ALA144 3.6 23.7 1.0 CB B:THR100 3.6 26.2 1.0 C B:PHE38 3.7 25.0 1.0 CG B:PRO39 3.9 26.1 1.0 CB B:PRO39 3.9 27.7 1.0 CA B:PHE38 3.9 25.6 1.0 CA B:THR145 4.0 24.6 1.0 OH B:TYR167 4.0 24.6 1.0 C B:ALA144 4.1 25.3 1.0 CA B:ALA144 4.1 25.4 1.0 CA B:PRO39 4.2 27.7 1.0 N B:PHE38 4.2 25.3 1.0 O B:LEU37 4.2 27.4 1.0 O B:PHE38 4.3 25.0 1.0 C B:LEU37 4.4 28.6 1.0 OD1 B:ASN102 4.6 55.1 1.0 N B:GLY146 4.7 24.8 1.0 CG1 B:VAL149 4.7 25.6 1.0 C B:THR145 4.9 26.2 1.0 CA B:THR100 5.0 27.4 1.0 CG2 B:THR145 5.0 24.3 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:49.6 occ:1.00 O B:HOH758 2.6 24.4 1.0 N B:SER182 2.9 25.9 1.0 O B:HOH745 3.0 41.4 1.0 N B:LYS181 3.2 31.7 1.0 C B:PHE180 3.2 31.2 1.0 O B:ALA154 3.2 29.5 1.0 CA B:PHE180 3.3 30.8 1.0 OG B:SER182 3.3 26.3 1.0 N B:PHE183 3.6 23.8 1.0 CA B:SER182 3.7 25.7 1.0 CA B:GLY158 3.7 31.5 1.0 CB B:PHE180 3.7 28.4 1.0 CB B:ALA154 3.7 27.8 1.0 O B:PHE180 3.7 33.9 1.0 C B:SER182 3.8 24.3 1.0 C B:ALA154 3.9 29.2 1.0 C B:LYS181 3.9 30.9 1.0 CB B:SER182 4.0 26.1 1.0 N B:GLY158 4.0 30.5 1.0 CB B:PHE183 4.0 24.6 1.0 CA B:LYS181 4.1 33.6 1.0 CA B:ALA154 4.1 28.8 1.0 CA B:PHE183 4.4 24.6 1.0 CD1 B:PHE180 4.5 28.6 1.0 CG B:PHE180 4.6 28.6 1.0 N B:PHE180 4.7 33.3 1.0 O B:GLN179 4.7 35.1 1.0 O B:SER182 4.7 24.9 1.0 CB B:LYS181 4.8 38.7 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Extracellular Domain of Human Calcium Sensing Receptor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl608 b:58.6 occ:1.00 O B:HOH850 2.5 45.1 1.0 OG B:SER302 2.8 34.1 1.0 O B:HOH777 3.1 36.2 1.0 CB B:SER302 3.4 32.7 1.0 CE1 B:PHE42 3.8 34.7 1.0 CA B:SER302 4.0 34.7 1.0 CD B:PRO274 4.1 30.8 1.0 CD1 B:LEU304 4.2 37.5 1.0 CZ B:PHE42 4.3 35.8 1.0 CA B:GLY273 4.3 29.3 1.0 O B:HOH862 4.4 56.1 1.0 CG B:LEU304 4.4 37.2 1.0 CZ3 B:TCR601 4.4 46.0 1.0 N B:GLY273 4.5 27.4 1.0 O B:ALA298 4.6 32.7 1.0 N B:SER303 4.6 34.7 1.0 CH2 B:TCR601 4.7 43.6 1.0 C B:SER302 4.7 35.4 1.0 O B:HOH791 4.7 38.2 1.0 CD1 B:PHE42 4.7 35.6 1.0 O B:HOH703 4.8 45.6 1.0 CG B:PRO274 4.8 30.5 1.0 NH1 B:ARG66 4.9 45.0 1.0 N B:PRO274 5.0 30.4 1.0 CB B:LEU304 5.0 35.2 1.0 N B:LEU304 5.0 37.5 1.0

C.Zhang, T.Zhang, J.Zou, C.L.Miller, R.Gorkhali, J.Y.Yang, A.Schilmiller, S.Wang, K.Huang, E.M.Brown, K.W.Moremen, J.Hu, J.J.Yang. Structural Basis For Regulation of Human Calcium-Sensing Receptor By Magnesium Ions and An Unexpected Tryptophan Derivative Co-Agonist. Sci Adv V. 2 00241 2016.
ISSN: ESSN 2375-2548
PubMed: 27386547
DOI: 10.1126/SCIADV.1600241