Chlorine in PDB 5tpa: Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500)

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500), PDB code: 5tpa 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)	72.69 / 2.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.757, 90.239, 122.658, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.1

The structure of Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500) also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500) (pdb code 5tpa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500), PDB code: 5tpa:

Chlorine binding site 1 out of 1 in the Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Human GLUN1/GLUN2A Lbd in Complex with Compound 9 (GNE3500) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:54.9 occ:1.00 CL1 A:7H2302 0.0 54.9 1.0 C20 A:7H2302 1.7 47.3 1.0 N19 A:7H2302 2.7 40.2 1.0 C21 A:7H2302 2.7 44.7 1.0 O B:HOH438 3.1 42.7 1.0 C18 A:7H2302 3.3 38.5 1.0 CE1 B:HIS273 3.8 45.4 1.0 CB B:TYR144 3.8 37.2 1.0 N23 A:7H2302 3.8 39.6 1.0 N B:TYR144 3.9 37.9 1.0 C22 A:7H2302 3.9 44.1 1.0 CG2 A:THR241 4.0 48.7 0.5 C8 A:7H2302 4.1 42.9 1.0 C7 A:7H2302 4.1 41.1 1.0 C B:LYS143 4.2 42.3 1.0 OG1 A:THR241 4.2 48.4 0.5 NE2 B:HIS273 4.2 45.3 1.0 OG1 A:THR241 4.3 47.2 0.5 CA B:LYS143 4.4 35.7 1.0 O B:PRO141 4.4 39.5 1.0 N B:LYS143 4.4 35.6 1.0 CA B:TYR144 4.4 36.6 1.0 ND1 B:HIS273 4.5 46.6 1.0 CB A:THR241 4.6 46.5 0.5 C B:PHE142 4.7 37.8 1.0 CB A:THR241 4.8 48.4 0.5 C B:PRO141 4.8 39.1 1.0 O B:LYS143 4.8 43.3 1.0 CB B:PRO141 4.8 33.4 1.0 O B:PHE142 4.9 37.2 1.0 O A:THR241 4.9 43.0 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