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Fluorine in PDB 5kdt: Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723

Protein crystallography data

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723, PDB code: 5kdt was solved by H.J.A.Wallweber, P.J.Lupardus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 72.74 / 2.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.325, 90.127, 123.185, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.1

Other elements in 5kdt:

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 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 GLUN1/GLUN2A Lbd in Complex with GNE0723 (pdb code 5kdt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723, PDB code: 5kdt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5kdt

Go back to Fluorine Binding Sites List in 5kdt
Fluorine binding site 1 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


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 GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:69.1
occ:1.00
F12 A:6RV303 0.0 69.1 1.0
C11 A:6RV303 1.4 67.3 1.0
F14 A:6RV303 2.2 67.4 1.0
F13 A:6RV303 2.3 64.5 1.0
C9 A:6RV303 2.3 66.4 1.0
C16 A:6RV303 2.7 69.2 1.0
C15 A:6RV303 2.7 67.8 1.0
C8 A:6RV303 2.8 67.1 1.0
CG1 A:VAL266 3.3 52.9 1.0
CG2 A:VAL266 3.5 52.6 1.0
OH B:TYR144 3.5 56.4 1.0
O B:ARG248 3.6 67.3 1.0
C17 A:6RV303 3.7 66.8 1.0
S10 A:6RV303 3.8 61.0 1.0
CB A:VAL266 4.0 53.4 1.0
N5 A:6RV303 4.0 63.4 1.0
CZ B:TYR144 4.3 56.0 1.0
CE1 B:TYR144 4.3 51.7 1.0
C B:ARG248 4.5 66.5 1.0
C4 A:6RV303 4.6 62.5 1.0

Fluorine binding site 2 out of 6 in 5kdt

Go back to Fluorine Binding Sites List in 5kdt
Fluorine binding site 2 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:64.5
occ:1.00
F13 A:6RV303 0.0 64.5 1.0
C11 A:6RV303 1.4 67.3 1.0
F14 A:6RV303 2.2 67.4 1.0
F12 A:6RV303 2.3 69.1 1.0
C9 A:6RV303 2.4 66.4 1.0
O A:PHE130 3.2 44.6 1.0
C16 A:6RV303 3.2 69.2 1.0
C8 A:6RV303 3.3 67.1 1.0
CG2 A:VAL266 3.3 52.6 1.0
C A:PHE130 3.5 44.1 1.0
CA A:PHE130 3.5 41.2 1.0
S10 A:6RV303 3.6 61.0 1.0
C15 A:6RV303 3.6 67.8 1.0
O A:PRO129 3.8 46.4 1.0
C17 A:6RV303 3.8 66.8 1.0
CE A:MET271 3.9 69.3 1.0
CB A:PHE130 4.3 42.5 1.0
N5 A:6RV303 4.4 63.4 1.0
CG1 A:VAL266 4.5 52.9 1.0
CB A:VAL266 4.5 53.4 1.0
SD A:MET271 4.5 72.2 1.0
CG A:MET271 4.5 67.8 1.0
N A:VAL131 4.6 39.0 1.0
N A:PHE130 4.6 41.9 1.0
C A:PRO129 4.6 45.8 1.0
C4 A:6RV303 4.7 62.5 1.0
OH B:TYR144 5.0 56.4 1.0

Fluorine binding site 3 out of 6 in 5kdt

Go back to Fluorine Binding Sites List in 5kdt
Fluorine binding site 3 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:67.4
occ:1.00
F14 A:6RV303 0.0 67.4 1.0
C11 A:6RV303 1.4 67.3 1.0
F12 A:6RV303 2.2 69.1 1.0
F13 A:6RV303 2.2 64.5 1.0
C9 A:6RV303 2.3 66.4 1.0
S10 A:6RV303 2.8 61.0 1.0
OH B:TYR144 3.2 56.4 1.0
C8 A:6RV303 3.5 67.1 1.0
O A:PHE130 3.6 44.6 1.0
OE1 A:GLU275 3.8 69.1 1.0
CE A:MET271 4.0 69.3 1.0
O A:HOH451 4.2 45.9 1.0
CZ B:TYR144 4.2 56.0 1.0
C A:PHE130 4.2 44.1 1.0
C15 A:6RV303 4.2 67.8 1.0
C4 A:6RV303 4.3 62.5 1.0
N5 A:6RV303 4.4 63.4 1.0
C16 A:6RV303 4.4 69.2 1.0
CG2 A:VAL266 4.7 52.6 1.0
CE1 B:TYR144 4.8 51.7 1.0
N A:VAL131 4.8 39.0 1.0
CG1 A:VAL266 4.8 52.9 1.0
CA A:PHE130 4.9 41.2 1.0
CA A:VAL131 4.9 37.8 1.0

Fluorine binding site 4 out of 6 in 5kdt

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Fluorine binding site 4 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:63.5
occ:1.00
F27 A:6RV303 0.0 63.5 1.0
C26 A:6RV303 1.4 65.0 1.0
F29 A:6RV303 2.2 68.0 1.0
F28 A:6RV303 2.3 65.1 1.0
C24 A:6RV303 2.3 61.6 1.0
C23 A:6RV303 2.7 63.1 1.0
CD2 B:LEU270 3.3 42.4 1.0
N25 A:6RV303 3.5 59.0 1.0
CB B:LYS140 3.6 33.2 1.0
O B:PRO141 3.8 38.6 1.0
C22 A:6RV303 4.0 64.7 1.0
CD B:PRO141 4.0 34.8 1.0
CD B:LYS140 4.2 37.1 1.0
N B:PRO141 4.2 34.1 1.0
CD2 B:HIS273 4.3 42.2 1.0
N21 A:6RV303 4.3 60.4 1.0
CG B:LYS140 4.3 31.7 1.0
C B:LYS140 4.5 37.3 1.0
OG1 A:THR242 4.5 35.5 1.0
NE2 B:HIS273 4.5 41.9 1.0
CA B:LYS140 4.6 32.1 1.0
CG B:LEU270 4.7 40.5 1.0
C B:PRO141 4.7 39.1 1.0
CA A:THR242 4.8 42.2 1.0
CA B:PRO141 4.9 33.5 1.0
CG2 A:ILE116 4.9 32.9 1.0
CG B:PRO141 4.9 39.4 1.0

Fluorine binding site 5 out of 6 in 5kdt

Go back to Fluorine Binding Sites List in 5kdt
Fluorine binding site 5 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:65.1
occ:1.00
F28 A:6RV303 0.0 65.1 1.0
C26 A:6RV303 1.4 65.0 1.0
F29 A:6RV303 2.2 68.0 1.0
F27 A:6RV303 2.3 63.5 1.0
C24 A:6RV303 2.3 61.6 1.0
OG1 A:THR242 2.4 35.5 1.0
N25 A:6RV303 3.0 59.0 1.0
CA A:THR242 3.1 42.2 1.0
CB A:THR242 3.2 39.4 1.0
N A:GLY243 3.2 36.7 1.0
C23 A:6RV303 3.4 63.1 1.0
C A:THR242 3.5 42.6 1.0
CB A:ILE116 3.9 33.5 1.0
CD2 B:LEU270 3.9 42.4 1.0
CG2 A:ILE116 4.1 32.9 1.0
O A:ILE116 4.2 40.8 1.0
N21 A:6RV303 4.2 60.4 1.0
CA A:GLY243 4.3 35.8 1.0
C22 A:6RV303 4.3 64.7 1.0
CD1 A:ILE116 4.5 28.1 1.0
N A:THR242 4.5 44.7 1.0
O A:GLY243 4.5 35.8 1.0
O A:THR242 4.5 43.4 1.0
CG2 A:THR242 4.6 33.5 1.0
O A:THR241 4.7 52.9 1.0
CG1 A:ILE116 4.7 33.9 1.0
C A:ILE116 4.8 37.7 1.0
CA A:ILE116 4.9 31.5 1.0
C A:GLY243 4.9 38.0 1.0

Fluorine binding site 6 out of 6 in 5kdt

Go back to Fluorine Binding Sites List in 5kdt
Fluorine binding site 6 out of 6 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with GNE0723 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:68.0
occ:1.00
F29 A:6RV303 0.0 68.0 1.0
C26 A:6RV303 1.4 65.0 1.0
F28 A:6RV303 2.2 65.1 1.0
F27 A:6RV303 2.2 63.5 1.0
C24 A:6RV303 2.3 61.6 1.0
N25 A:6RV303 2.8 59.0 1.0
CG A:PRO129 3.4 44.0 1.0
C23 A:6RV303 3.5 63.1 1.0
CB A:PRO129 3.6 40.0 1.0
CD1 A:ILE116 3.6 28.1 1.0
CD B:LYS140 3.6 37.1 1.0
CD A:PRO129 3.7 39.5 1.0
CD B:PRO141 3.8 34.8 1.0
N21 A:6RV303 4.0 60.4 1.0
N A:GLY243 4.2 36.7 1.0
CB A:ILE116 4.4 33.5 1.0
CG2 A:ILE116 4.4 32.9 1.0
OG1 A:THR242 4.4 35.5 1.0
C22 A:6RV303 4.4 64.7 1.0
CB B:LYS140 4.4 33.2 1.0
CG B:LYS140 4.5 31.7 1.0
N A:PRO129 4.5 39.0 1.0
CG1 A:ILE116 4.6 33.9 1.0
CA A:PRO129 4.6 38.6 1.0
CE B:LYS140 4.6 36.1 1.0
CG B:PRO141 4.6 39.4 1.0
CD2 B:LEU270 4.6 42.4 1.0
C A:THR242 4.7 42.6 1.0
CA A:GLY243 4.7 35.8 1.0
N B:PRO141 4.7 34.1 1.0
CA A:THR242 4.8 42.2 1.0

Reference:

M.Volgraf, B.D.Sellers, Y.Jiang, G.Wu, C.Q.Ly, E.Villemure, R.M.Pastor, P.W.Yuen, A.Lu, X.Luo, M.Liu, S.Zhang, L.Sun, Y.Fu, P.J.Lupardus, H.J.Wallweber, B.M.Liederer, G.Deshmukh, E.Plise, S.Tay, P.Reynen, J.Herrington, A.Gustafson, Y.Liu, A.Dirksen, M.G.Dietz, Y.Liu, T.M.Wang, J.E.Hanson, D.Hackos, K.Scearce-Levie, J.B.Schwarz. Discovery of GLUN2A-Selective Nmda Receptor Positive Allosteric Modulators (Pams): Tuning Deactivation Kinetics Via Structure-Based Design. J. Med. Chem. V. 59 2760 2016.
ISSN: ISSN 1520-4804
PubMed: 26919761
DOI: 10.1021/ACS.JMEDCHEM.5B02010
Page generated: Tue Jul 15 04:47:03 2025

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