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

Protein crystallography data

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

Other elements in 5tpa:

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

Chlorine Binding Sites:

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 5tpa

Go back to Chlorine Binding Sites List in 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

Reference:

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
Page generated: Sat Dec 12 12:29:02 2020

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