Fluorine in PDB 5i59: Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007

The structure of Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007, PDB code: 5i59 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)	15.02 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.951, 86.729, 123.019, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 26.4

The binding sites of Fluorine atom in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007 (pdb code 5i59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007, PDB code: 5i59:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007


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 007 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:26.8 occ:1.00 F29 B:67Q302 0.0 26.8 1.0 C02 B:67Q302 1.3 31.8 1.0 C03 B:67Q302 2.3 25.3 1.0 C01 B:67Q302 2.4 29.7 1.0 F30 B:67Q302 2.8 32.4 1.0 C B:PHE131 3.2 24.5 1.0 N B:VAL132 3.3 21.0 1.0 O B:PRO130 3.4 31.4 1.0 N B:GLU133 3.4 22.7 1.0 C B:VAL132 3.5 19.1 1.0 C04 B:67Q302 3.5 27.6 1.0 C06 B:67Q302 3.6 29.7 1.0 CA B:PHE131 3.6 22.3 1.0 CA B:VAL132 3.6 23.2 1.0 O B:PHE131 3.6 26.1 1.0 C13 B:67Q302 3.6 34.2 1.0 N12 B:67Q302 3.7 31.4 1.0 C B:PRO130 3.8 24.6 1.0 C24 B:67Q302 3.8 28.5 1.0 N B:PHE131 3.9 24.0 1.0 C11 B:67Q302 4.0 24.2 1.0 C14 B:67Q302 4.0 34.4 1.0 C05 B:67Q302 4.0 30.3 1.0 O B:VAL132 4.0 21.4 1.0 C16 B:67Q302 4.1 38.2 1.0 N18 B:67Q302 4.1 32.2 1.0 CA B:GLU133 4.2 22.1 1.0 C10 B:67Q302 4.3 28.1 1.0 N15 B:67Q302 4.4 31.5 1.0 CB B:PRO130 4.5 20.2 1.0 N23 B:67Q302 4.5 24.6 1.0 CB B:GLU133 4.6 27.0 1.0 C26 B:67Q302 4.7 26.4 1.0 CE2 A:TYR143 4.7 19.2 1.0 CA B:PRO130 4.8 21.1 1.0 C20 B:67Q302 4.8 33.4 1.0 O17 B:67Q302 4.9 39.5 1.0 S07 B:67Q302 4.9 35.4 1.0 CD2 A:TYR143 5.0 20.2 1.0

Fluorine binding site 2 out of 2 in the Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glutamate- and Glycine-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx 007 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:32.4 occ:1.00 F30 B:67Q302 0.0 32.4 1.0 C01 B:67Q302 1.3 29.7 1.0 C06 B:67Q302 2.3 29.7 1.0 C02 B:67Q302 2.3 31.8 1.0 F29 B:67Q302 2.8 26.8 1.0 CD A:ARG247 3.1 36.6 1.0 CB B:GLU133 3.5 27.0 1.0 C05 B:67Q302 3.5 30.3 1.0 C24 B:67Q302 3.5 28.5 1.0 C03 B:67Q302 3.6 25.3 1.0 OE1 B:GLU133 3.8 42.5 1.0 N B:GLU133 3.8 22.7 1.0 N23 B:67Q302 3.9 24.6 1.0 CB A:ARG247 4.0 32.1 1.0 C04 B:67Q302 4.0 27.6 1.0 C14 B:67Q302 4.0 34.4 1.0 CA B:GLU133 4.1 22.1 1.0 NE A:ARG247 4.1 31.1 1.0 CG A:ARG247 4.1 34.7 1.0 C13 B:67Q302 4.2 34.2 1.0 C16 B:67Q302 4.3 38.2 1.0 CD2 A:TYR143 4.4 20.2 1.0 O17 B:67Q302 4.4 39.5 1.0 CG B:GLU133 4.5 25.4 1.0 CD B:GLU133 4.6 41.7 1.0 N15 B:67Q302 4.7 31.5 1.0 C B:VAL132 4.7 19.1 1.0 C20 B:67Q302 4.8 33.4 1.0 N18 B:67Q302 4.8 32.2 1.0 CE2 A:TYR143 4.9 19.2 1.0 CZ A:ARG247 5.0 35.7 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