Calcium in PDB 5i2n: Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29)

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29), PDB code: 5i2n 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)	72.10 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.521, 89.859, 120.801, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.3

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29) also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Calcium atom in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29) (pdb code 5i2n). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29), PDB code: 5i2n:

Calcium binding site 1 out of 1 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with N-Ethyl-7-{[2- Fluoro-3-(Trifluoromethyl)Phenyl]Methyl}-2-Methyl-5-Oxo-5H-[1, 3]Thiazolo[3,2-A]Pyrimidine-3-Carboxamide (Compound 29) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:83.1 occ:1.00 O B:HOH483 2.7 46.3 1.0 OD2 A:ASP259 3.5 43.3 1.0 O A:HOH414 3.9 30.3 1.0 O B:PHE138 4.0 24.3 1.0 NZ A:LYS255 4.1 70.1 1.0 O B:HOH456 4.2 28.4 1.0 OE1 B:GLU137 4.2 39.4 1.0 O B:HOH474 4.2 55.4 1.0 CG A:ASP259 4.3 39.2 1.0 N B:PHE138 4.4 22.7 1.0 CG1 A:VAL128 4.5 26.1 1.0 CB A:ASP259 4.5 23.6 1.0 O B:HOH444 4.7 50.2 1.0 CD B:GLU137 4.8 49.8 1.0 CB B:PHE138 4.8 23.2 1.0 C B:PHE138 4.9 25.9 1.0 O B:HOH475 5.0 27.1 1.0

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 0022-2623
PubMed: 26919761
DOI: 10.1021/ACS.JMEDCHEM.5B02010