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Fluorine in PDB 5cgd: Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242)

Enzymatic activity of Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242)

All present enzymatic activity of Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242):
3.2.1.17;

Protein crystallography data

The structure of Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242), PDB code: 5cgd was solved by J.A.Christopher, S.J.Aves, K.A.Bennett, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, K.Okrasa, M.J.Serrano-Vega, B.G.Tehan, G.R.Wiggin, M.Congreve, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.75 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.574, 43.727, 81.862, 90.00, 98.97, 90.00
R / Rfree (%) 24.2 / 28.5

Other elements in 5cgd:

The structure of Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242) (pdb code 5cgd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242), PDB code: 5cgd:

Fluorine binding site 1 out of 1 in 5cgd

Go back to Fluorine Binding Sites List in 5cgd
Fluorine binding site 1 out of 1 in the Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Human Class C Gpcr Metabotropic Glutamate Receptor 5 Transmembrane Domain in Complex with the Negative Allosteric Modulator 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)Pyrimidin-4- Yl]Benzonitrile - (HTL14242) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4005

b:28.9
occ:1.00
 F1 A:51E4005 0.0 28.9 1.0
C1 A:51E4005 1.4 26.6 1.0
C5 A:51E4005 2.4 22.9 1.0
C2 A:51E4005 2.4 26.5 1.0
CB A:ALA813 3.2 25.9 1.0
CG1 A:ILE625 3.2 28.2 1.0
OG A:SER658 3.5 28.1 1.0
CB A:SER658 3.6 25.2 1.0
N1 A:51E4005 3.6 24.7 1.0
C3 A:51E4005 3.7 24.9 1.0
CD1 A:ILE625 3.8 27.5 1.0
C4 A:51E4005 4.1 24.8 1.0
O A:SER809 4.3 24.8 1.0
CB A:ILE625 4.4 26.5 1.0
CA A:ALA810 4.4 25.9 1.0
O A:HOH4116 4.5 26.6 1.0
CE1 A:TYR659 4.5 26.8 1.0
CA A:ALA813 4.6 29.6 1.0
CA A:ILE625 4.6 25.3 1.0
O A:ALA810 4.8 24.6 1.0
OH A:TYR659 4.8 28.7 1.0
N A:ILE625 4.8 28.4 1.0
CZ A:TYR659 4.9 27.5 1.0
O A:ILE621 4.9 27.4 1.0
CG2 A:ILE625 5.0 21.2 1.0

Reference:

J.A.Christopher, S.J.Aves, K.A.Bennett, A.S.Dore, J.C.Errey, A.Jazayeri, F.H.Marshall, K.Okrasa, M.J.Serrano-Vega, B.G.Tehan, G.R.Wiggin, M.Congreve. Fragment and Structure-Based Drug Discovery For A Class C Gpcr: Discovery of the MGLU5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-Fluoropyridin-2-Yl) Pyrimidin-4-Yl]Benzonitrile). J.Med.Chem. V. 58 6653 2015.
ISSN: ISSN 0022-2623
PubMed: 26225459
DOI: 10.1021/ACS.JMEDCHEM.5B00892
Page generated: Thu Aug 1 08:30:35 2024

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