Fluorine in PDB 5i58: Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004

The structure of Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004, PDB code: 5i58 was solved by T.-C.Mou, S.R.Sprang, K.B.Hansen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.13 / 2.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.919, 86.425, 122.628, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 29.2

The structure of Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004 (pdb code 5i58). 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 Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004, PDB code: 5i58:

Fluorine binding site 1 out of 1 in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-004 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:38.9 occ:1.00 F29 B:67R302 0.0 38.9 1.0 C01 B:67R302 1.3 47.0 1.0 C06 B:67R302 2.3 35.2 1.0 C02 B:67R302 2.3 39.4 1.0 CL B:67R302 2.8 39.4 1.0 CB B:GLU133 3.2 27.8 1.0 C05 B:67R302 3.5 31.4 1.0 C03 B:67R302 3.5 31.5 1.0 CD A:ARG247 3.7 23.5 1.0 C15 B:67R302 3.9 41.6 1.0 CG B:GLU133 3.9 27.7 1.0 OE2 B:GLU133 4.0 39.8 1.0 C04 B:67R302 4.0 36.4 1.0 N24 B:67R302 4.1 38.5 1.0 N B:GLU133 4.1 40.3 1.0 O21 B:67R302 4.1 47.7 1.0 CB A:ARG247 4.1 28.9 1.0 CA B:GLU133 4.1 31.2 1.0 CD2 A:TYR143 4.1 22.8 1.0 CD B:GLU133 4.2 40.4 1.0 C10 B:67R302 4.4 34.7 1.0 NH1 A:ARG247 4.4 45.0 1.0 C12 B:67R302 4.4 38.0 1.0 C11 B:67R302 4.5 40.0 1.0 CG A:ARG247 4.6 36.5 1.0 CE2 A:TYR143 4.7 23.1 1.0 NE A:ARG247 4.8 31.5 1.0 N19 B:67R302 4.8 46.9 1.0

F.Yi, T.C.Mou, K.N.Dorsett, R.A.Volkmann, F.S.Menniti, S.R.Sprang, K.B.Hansen. Structural Basis For Negative Allosteric Modulation of GLUN2A-Containing Nmda Receptors. Neuron V. 91 1316 2016.
ISSN: ISSN 0896-6273
PubMed: 27618671
DOI: 10.1016/J.NEURON.2016.08.014