Calcium in PDB 5tp9: Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 2 (GNE9178)

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 2 (GNE9178), PDB code: 5tp9 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)	47.67 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.260, 89.780, 120.860, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.7

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 2 (GNE9178) also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 2 (GNE9178) (pdb code 5tp9). 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 Compound 2 (GNE9178), PDB code: 5tp9:

Calcium binding site 1 out of 1 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 2 (GNE9178)


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 Compound 2 (GNE9178) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:72.0 occ:1.00 O B:HOH441 3.6 50.4 1.0 NE1 B:TRP261 3.8 60.5 1.0 CD B:PRO260 4.2 57.7 1.0 CD1 B:TRP261 4.3 60.6 1.0 CD1 B:LEU7 4.5 52.7 1.0 NH2 B:ARG256 4.6 42.5 1.0 CB B:ASP120 4.7 42.7 1.0 CG B:ASP120 4.7 54.8 1.0 OD1 B:ASP120 4.8 54.8 1.0 CG B:PRO260 4.8 62.0 1.0

E.Villemure, M.Volgraf, Y.Jiang, G.Wu, C.Q.Ly, P.W.Yuen, A.Lu, X.Luo, M.Liu, S.Zhang, P.J.Lupardus, H.J.Wallweber, B.M.Liederer, G.Deshmukh, E.Plise, S.Tay, T.M.Wang, J.E.Hanson, D.H.Hackos, K.Scearce-Levie, J.B.Schwarz, B.D.Sellers. GLUN2A-Selective Pyridopyrimidinone Series of Nmdar Positive Allosteric Modulators with An Improved in Vivo Profile. Acs Med Chem Lett V. 8 84 2017.
ISSN: ISSN 1948-5875
PubMed: 28105280
DOI: 10.1021/ACSMEDCHEMLETT.6B00388