Chlorine in PDB 4xaq: MGLUR2 Ecd and MGLUR3 Ecd with Ligands

The structure of MGLUR2 Ecd and MGLUR3 Ecd with Ligands, PDB code: 4xaq was solved by D.K.Clawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.52 / 2.21
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.644, 159.652, 93.880, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.5

The binding sites of Chlorine atom in the MGLUR2 Ecd and MGLUR3 Ecd with Ligands (pdb code 4xaq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the MGLUR2 Ecd and MGLUR3 Ecd with Ligands, PDB code: 4xaq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the MGLUR2 Ecd and MGLUR3 Ecd with Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MGLUR2 Ecd and MGLUR3 Ecd with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:35.8 occ:1.00 OG A:SER91 3.0 31.5 1.0 N A:SER143 3.1 22.8 1.0 CB A:SER91 3.6 31.3 1.0 CB A:SER143 3.6 26.1 1.0 CG1 A:VAL147 3.6 25.8 1.0 N A:TYR144 3.7 27.6 1.0 CA A:SER143 3.8 23.4 1.0 N A:PRO39 3.9 27.5 1.0 CG2 A:VAL147 4.0 26.4 1.0 CD A:PRO39 4.0 27.1 1.0 CB A:VAL147 4.0 26.4 1.0 C A:GLY142 4.0 28.0 1.0 CA A:GLY142 4.1 24.1 1.0 CD2 A:TYR144 4.1 28.2 1.0 CB A:PRO39 4.1 28.4 1.0 OG A:SER143 4.1 36.1 1.0 CG A:PRO39 4.2 31.2 1.0 C A:PHE38 4.3 29.8 1.0 C A:SER143 4.3 29.5 1.0 CA A:PRO39 4.4 28.1 1.0 CB A:TYR144 4.6 27.6 1.0 CA A:PHE38 4.6 25.9 1.0 O A:LEU37 4.7 29.8 1.0 CA A:TYR144 4.7 27.7 1.0 CG A:TYR144 4.8 27.7 1.0 CG A:LEU37 4.8 36.4 1.0 O A:PHE38 4.8 29.6 1.0 N A:PHE38 4.9 27.1 1.0 CE2 A:TYR144 4.9 29.1 1.0 C A:LEU37 5.0 30.9 1.0 O A:TYR144 5.0 29.5 1.0 OH A:TYR165 5.0 31.2 1.0

Chlorine binding site 2 out of 3 in the MGLUR2 Ecd and MGLUR3 Ecd with Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MGLUR2 Ecd and MGLUR3 Ecd with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:68.8 occ:1.00 OH A:TYR144 2.9 37.6 1.0 N A:GLU273 3.1 33.3 1.0 CB A:GLU273 3.3 34.2 1.0 CB A:ARG271 3.4 32.8 1.0 CG A:GLU273 3.5 48.5 1.0 NE A:ARG271 3.7 51.1 1.0 CZ A:TYR144 3.7 36.5 1.0 N A:SER272 3.8 28.6 1.0 OG A:SER272 3.8 41.4 1.0 CA A:GLU273 3.8 32.6 1.0 CE1 A:TYR144 3.9 29.9 1.0 C A:ARG271 4.0 32.3 1.0 C A:SER272 4.2 36.8 1.0 O A:HOH765 4.2 32.0 1.0 NH1 A:ARG271 4.2 47.8 1.0 CA A:ARG271 4.2 30.5 1.0 O A:HOH795 4.3 43.1 1.0 O A:HOH807 4.3 65.0 1.0 CA A:SER272 4.4 29.3 1.0 CG A:ARG271 4.4 50.2 1.0 CZ A:ARG271 4.4 64.4 1.0 CD A:ARG271 4.5 52.2 1.0 N A:ASP274 4.6 33.8 1.0 O A:HOH797 4.6 41.6 1.0 CB A:SER272 4.7 29.8 1.0 O A:ARG271 4.7 30.2 1.0 C A:GLU273 4.7 36.4 1.0 CE2 A:TYR144 4.9 29.1 1.0 CD A:GLU273 5.0 62.9 1.0 OE1 A:GLN42 5.0 66.5 1.0

Chlorine binding site 3 out of 3 in the MGLUR2 Ecd and MGLUR3 Ecd with Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of MGLUR2 Ecd and MGLUR3 Ecd with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:28.6 occ:1.00 OG B:SER91 3.0 29.6 1.0 N B:SER143 3.1 23.0 1.0 CB B:SER91 3.6 22.8 1.0 CG1 B:VAL147 3.7 19.6 1.0 CB B:SER143 3.7 22.1 1.0 N B:TYR144 3.7 22.0 1.0 CD B:PRO39 3.8 23.1 1.0 CA B:SER143 3.8 22.5 1.0 N B:PRO39 3.8 22.3 1.0 C B:GLY142 4.0 24.1 1.0 CA B:GLY142 4.0 21.8 1.0 CB B:VAL147 4.1 22.1 1.0 CB B:PRO39 4.1 23.6 1.0 CD2 B:TYR144 4.1 22.8 1.0 CG2 B:VAL147 4.1 21.4 1.0 C B:PHE38 4.1 25.4 1.0 CG B:PRO39 4.2 27.5 1.0 OG B:SER143 4.2 30.4 1.0 C B:SER143 4.3 25.9 1.0 CA B:PRO39 4.3 22.1 1.0 CA B:PHE38 4.5 20.1 1.0 CB B:TYR144 4.7 22.2 1.0 O B:PHE38 4.7 23.4 1.0 CA B:TYR144 4.7 21.9 1.0 CG B:TYR144 4.8 23.1 1.0 CG B:LEU37 4.8 28.2 1.0 N B:PHE38 4.8 19.2 1.0 O B:LEU37 4.9 24.8 1.0 CE2 B:TYR144 4.9 23.5 1.0 OH B:TYR165 4.9 23.8 1.0 CA B:SER91 5.0 24.4 1.0

J.A.Monn, L.Prieto, L.Taboada, C.Pedregal, J.Hao, M.R.Reinhard, S.S.Henry, P.J.Goldsmith, C.D.Beadle, L.Walton, T.Man, H.Rudyk, B.Clark, D.Tupper, S.R.Baker, C.Lamas, C.Montero, A.Marcos, J.Blanco, M.Bures, D.K.Clawson, S.Atwell, F.Lu, J.Wang, M.Russell, B.A.Heinz, X.Wang, J.H.Carter, C.Xiang, J.T.Catlow, S.Swanson, M.P.Johnson, K.L.Knopp, R.M.Simmons, B.G.Johnson, D.B.Shaw, D.L.Mckinzie. Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]Hexane-2,6-Dicarboxylate: Identification of A Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human MGLU2 and MGLU3 Amino Terminal Domain Structures. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25602126
DOI: 10.1021/JM501612Y