Chlorine in PDB 5cnm: MGLUR3 Complexed with Glutamate Analog

The structure of MGLUR3 Complexed with Glutamate Analog, PDB code: 5cnm was solved by J.A.Monn, D.K.Clawson, D.Mckinzie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.17 / 2.84
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.892, 99.025, 71.172, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 22.6

The structure of MGLUR3 Complexed with Glutamate Analog also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the MGLUR3 Complexed with Glutamate Analog (pdb code 5cnm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MGLUR3 Complexed with Glutamate Analog, PDB code: 5cnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MGLUR3 Complexed with Glutamate Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MGLUR3 Complexed with Glutamate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:39.3 occ:1.00 OG1 A:THR98 3.0 27.1 1.0 N A:SER149 3.2 29.8 1.0 CG1 A:VAL153 3.6 31.0 1.0 N A:TYR150 3.7 26.3 1.0 CB A:VAL153 3.7 30.5 1.0 CD2 A:TYR150 3.7 26.7 1.0 CB A:SER149 3.7 33.6 1.0 CG2 A:VAL153 3.7 28.8 1.0 CB A:THR98 3.9 31.1 1.0 CA A:SER149 3.9 29.7 1.0 CB A:PRO46 4.0 25.1 1.0 CD A:PRO46 4.0 26.4 1.0 CG2 A:THR98 4.0 25.9 1.0 N A:PRO46 4.1 24.3 1.0 C A:GLY148 4.2 32.7 1.0 CA A:GLY148 4.2 29.1 1.0 CG A:PRO46 4.3 30.1 1.0 C A:SER149 4.3 32.2 1.0 CA A:PRO46 4.4 23.8 1.0 CB A:TYR150 4.4 24.7 1.0 CE2 A:TYR150 4.5 27.8 1.0 CG A:TYR150 4.5 24.6 1.0 CA A:TYR150 4.6 24.5 1.0 OG A:SER149 4.6 48.6 1.0 O A:TYR150 4.7 27.0 1.0 C A:PHE45 4.7 24.6 1.0 CA A:SER100 4.7 34.5 1.0

Chlorine binding site 2 out of 2 in the MGLUR3 Complexed with Glutamate Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MGLUR3 Complexed with Glutamate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:68.7 occ:1.00 O A:HOH735 3.7 58.6 1.0 N A:TYR222 3.7 55.9 1.0 N A:ASP221 3.8 67.8 1.0 CB A:TYR222 4.0 52.9 1.0 NH1 A:ARG277 4.2 0.6 1.0 C A:GLY220 4.2 74.4 1.0 CA A:GLY220 4.3 73.4 1.0 CD A:ARG277 4.4 1.0 1.0 CB A:ASP221 4.4 66.8 1.0 O A:GLU219 4.5 78.1 1.0 CA A:ASP221 4.5 65.4 1.0 CA A:TYR222 4.5 53.8 1.0 C A:ASP221 4.6 63.5 1.0 CZ A:ARG277 4.7 0.7 1.0 NE A:ARG277 4.8 0.3 1.0 O A:HOH758 4.8 49.3 1.0 O A:GLY220 5.0 74.2 1.0

J.A.Monn, L.Prieto, L.Taboada, J.Hao, M.R.Reinhard, S.S.Henry, 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, B.G.Getman, J.T.Catlow, S.Swanson, B.G.Johnson, D.B.Shaw, D.L.Mckinzie. Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl) -Substituted-2-Aminobicyclo[3.1.0]Hexane-2,6-Dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-Triazol-3-Ylsulfanyl) Bicyclo[3.1.0]Hexane-2,6-Dicarboxylic Acid (LY2812223), A Highly Potent, Functionally Selective MGLU2 Receptor Agonist. J.Med.Chem. V. 58 7526 2015.
ISSN: ISSN 0022-2623
PubMed: 26313429
DOI: 10.1021/ACS.JMEDCHEM.5B01124