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Chlorine in PDB 5cni: MGLU2 with Glutamate

Protein crystallography data

The structure of MGLU2 with Glutamate, PDB code: 5cni was solved by D.K.Clawson, S.Atwell, J.A.Monn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.66 / 2.69
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 156.079, 79.332, 93.603, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 22.2

Other elements in 5cni:

The structure of MGLU2 with Glutamate also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the MGLU2 with Glutamate (pdb code 5cni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MGLU2 with Glutamate, PDB code: 5cni:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5cni

Go back to Chlorine Binding Sites List in 5cni
Chlorine binding site 1 out of 2 in the MGLU2 with Glutamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MGLU2 with Glutamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:36.3
occ:1.00
N A:SER143 3.1 19.5 1.0
OG A:SER91 3.2 40.3 1.0
N A:TYR144 3.5 21.0 1.0
CG1 A:VAL147 3.6 25.5 1.0
CB A:SER143 3.6 23.0 1.0
CB A:SER91 3.7 33.9 1.0
CD2 A:TYR144 3.8 21.6 1.0
CA A:SER143 3.8 20.1 1.0
CB A:VAL147 3.8 26.0 1.0
CG2 A:VAL147 3.9 25.2 1.0
CG A:PRO39 4.1 23.1 1.0
C A:GLY142 4.1 22.0 1.0
CD A:PRO39 4.1 19.1 1.0
CB A:PRO39 4.1 19.8 1.0
N A:PRO39 4.1 19.8 1.0
OG A:SER143 4.1 32.3 1.0
C A:SER143 4.2 26.6 1.0
CA A:GLY142 4.2 16.2 1.0
CB A:TYR144 4.2 19.9 1.0
CA A:TYR144 4.4 19.3 1.0
CG A:TYR144 4.5 20.1 1.0
CA A:PRO39 4.5 19.4 1.0
C A:PHE38 4.5 23.5 1.0
O A:TYR144 4.7 21.7 1.0
CE2 A:TYR144 4.7 23.0 1.0
CA A:PHE38 4.9 19.7 1.0

Chlorine binding site 2 out of 2 in 5cni

Go back to Chlorine Binding Sites List in 5cni
Chlorine binding site 2 out of 2 in the MGLU2 with Glutamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MGLU2 with Glutamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:34.6
occ:1.00
N B:SER143 3.0 21.1 1.0
OG B:SER91 3.0 23.3 1.0
CG1 B:VAL147 3.6 23.0 1.0
CB B:SER91 3.6 22.9 1.0
CB B:SER143 3.7 26.0 1.0
N B:TYR144 3.7 23.1 1.0
CA B:SER143 3.8 22.5 1.0
CB B:PRO39 3.9 14.8 1.0
N B:PRO39 3.9 14.2 1.0
CD B:PRO39 3.9 15.7 1.0
CB B:VAL147 4.0 23.7 1.0
CD2 B:TYR144 4.0 22.7 1.0
C B:GLY142 4.0 24.0 1.0
CA B:GLY142 4.0 19.1 1.0
CG B:PRO39 4.1 19.4 1.0
CG2 B:VAL147 4.1 22.8 1.0
OG B:SER143 4.2 35.3 1.0
C B:SER143 4.3 28.4 1.0
CA B:PRO39 4.3 13.8 1.0
C B:PHE38 4.3 18.2 1.0
CB B:TYR144 4.5 22.6 1.0
CA B:TYR144 4.7 22.2 1.0
CG B:TYR144 4.7 22.2 1.0
CA B:PHE38 4.7 14.8 1.0
CE2 B:TYR144 4.9 22.9 1.0
O B:TYR144 4.9 21.2 1.0
O B:PHE38 4.9 18.3 1.0
OH B:TYR165 4.9 15.4 1.0
O B:LEU37 5.0 12.1 1.0

Reference:

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
Page generated: Sat Dec 12 11:35:33 2020

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