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

The structure of Glutamate- and Dcka-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-007, PDB code: 5jty 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)	14.97 / 2.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.569, 89.684, 130.415, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 27.8

The binding sites of Fluorine atom in the Glutamate- and Dcka-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-007 (pdb code 5jty). 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 Dcka-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-007, PDB code: 5jty:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Glutamate- and Dcka-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 Dcka-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-007 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:31.5 occ:1.00 F29 B:6ND601 0.0 31.5 1.0 C02 B:6ND601 1.3 31.8 1.0 C03 B:6ND601 2.4 30.9 1.0 C01 B:6ND601 2.4 37.5 1.0 F30 B:6ND601 2.7 44.8 1.0 N B:GLU133 3.1 34.7 1.0 N B:VAL132 3.4 30.5 1.0 C B:PHE131 3.4 34.7 1.0 O B:PRO130 3.5 34.4 1.0 C B:VAL132 3.5 29.7 1.0 C04 B:6ND601 3.6 33.4 1.0 C06 B:6ND601 3.6 36.9 1.0 CA B:VAL132 3.7 27.2 1.0 O B:PHE131 3.7 32.1 1.0 C24 B:6ND601 3.7 35.9 1.0 C13 B:6ND601 3.8 34.0 1.0 CA B:GLU133 3.9 33.9 1.0 N18 B:6ND601 3.9 35.5 1.0 N12 B:6ND601 3.9 32.0 1.0 CA B:PHE131 3.9 30.5 1.0 C B:PRO130 4.0 31.2 1.0 CB B:GLU133 4.0 32.9 1.0 C16 B:6ND601 4.1 31.0 1.0 C05 B:6ND601 4.1 34.7 1.0 N B:PHE131 4.2 25.9 1.0 C14 B:6ND601 4.3 36.6 1.0 O B:VAL132 4.3 29.1 1.0 C11 B:6ND601 4.4 33.0 1.0 N23 B:6ND601 4.4 36.2 1.0 C20 B:6ND601 4.5 39.0 1.0 N15 B:6ND601 4.7 35.0 1.0 C10 B:6ND601 4.8 32.0 1.0 CB B:PRO130 4.8 25.7 1.0 C19 B:6ND601 4.8 43.7 1.0 CE1 A:TYR143 4.9 26.4 1.0 O17 B:6ND601 5.0 30.8 1.0

Fluorine binding site 2 out of 2 in the Glutamate- and Dcka-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 Dcka-Bound GLUN1/GLUN2A Agonist Binding Domains with Mpx-007 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:44.8 occ:1.00 F30 B:6ND601 0.0 44.8 1.0 C01 B:6ND601 1.3 37.5 1.0 C02 B:6ND601 2.4 31.8 1.0 C06 B:6ND601 2.4 36.9 1.0 F29 B:6ND601 2.7 31.5 1.0 CD A:ARG247 3.0 38.4 1.0 CB B:GLU133 3.1 32.9 1.0 CB A:ARG247 3.3 43.4 1.0 C24 B:6ND601 3.4 35.9 1.0 OE1 B:GLU133 3.4 41.2 1.0 C03 B:6ND601 3.6 30.9 1.0 C05 B:6ND601 3.6 34.7 1.0 CG A:ARG247 3.8 43.5 1.0 N23 B:6ND601 3.8 36.2 1.0 N B:GLU133 3.8 34.7 1.0 CA B:GLU133 4.0 33.9 1.0 CG B:GLU133 4.1 29.1 1.0 C04 B:6ND601 4.1 33.4 1.0 CD B:GLU133 4.1 35.3 1.0 NE A:ARG247 4.2 38.1 1.0 C14 B:6ND601 4.4 36.6 1.0 C16 B:6ND601 4.4 31.0 1.0 CD1 A:TYR143 4.4 31.8 1.0 C13 B:6ND601 4.5 34.0 1.0 C20 B:6ND601 4.6 39.0 1.0 O17 B:6ND601 4.6 30.8 1.0 N18 B:6ND601 4.7 35.5 1.0 CA A:ARG247 4.7 45.4 1.0 C B:VAL132 4.9 29.7 1.0 C A:ARG247 5.0 47.6 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