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Chlorine in PDB 6h14: Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea

Enzymatic activity of Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea

All present enzymatic activity of Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea, PDB code: 6h14 was solved by N.Coquelle, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.49 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.591, 107.926, 150.698, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea (pdb code 6h14). 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 Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea, PDB code: 6h14:

Chlorine binding site 1 out of 1 in 6h14

Go back to Chlorine Binding Sites List in 6h14
Chlorine binding site 1 out of 1 in the Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Tcache Complexed to 1-(6-Oxo-1,2,3,4,6,10B- Hexahydropyrido[2,1-A]Isoindol-10-Yl)-3-(4-(1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Pyridin-2- Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:57.4
occ:1.00
 O B:TRP435 3.7 22.5 1.0
OD1 B:ASP389 4.1 29.3 1.0
O B:HOH847 4.2 26.5 1.0
OD1 B:ASP326 4.3 25.8 1.0
NZ B:LYS325 4.4 43.3 1.0
C B:TRP435 4.4 25.6 1.0
O B:HOH1144 4.4 44.3 1.0
O B:GLU434 4.4 26.2 1.0
CG B:ASP389 4.6 28.1 1.0
CA B:GLY437 4.6 26.0 1.0
O B:HOH1006 4.6 35.2 1.0
OD2 B:ASP389 4.6 33.9 1.0
CA B:TRP435 4.7 26.6 1.0
CG B:ASP326 4.7 25.4 1.0
OD2 B:ASP326 4.7 22.4 1.0
NH2 B:ARG388 4.7 25.2 1.0
N B:GLY437 4.8 23.5 1.0
O B:HOH1033 4.8 36.9 1.0
O B:HOH1166 4.8 41.4 1.0
O B:HOH940 5.0 41.5 1.0

Reference:

K.Oukoloff, N.Coquelle, M.Bartolini, M.Naldi, R.Le Guevel, S.Bach, B.Josselin, S.Ruchaud, M.Catto, L.Pisani, N.Denora, R.M.Iacobazzi, I.Silman, J.L.Sussman, F.Buron, J.P.Colletier, L.Jean, S.Routier, P.Y.Renard. Design, Biological Evaluation and X-Ray Crystallography of Nanomolar Multifunctional Ligands Targeting Simultaneously Acetylcholinesterase and Glycogen Synthase Kinase-3. Eur.J.Med.Chem. V. 168 58 2019.
ISSN: ISSN 0223-5234
PubMed: 30798053
DOI: 10.1016/J.EJMECH.2018.12.063
Page generated: Sun Jul 28 00:22:25 2024

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