Chlorine in PDB 6h12: 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)Methoxy) Methyl)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)Methoxy) Methyl)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)Methoxy) Methyl)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)Methoxy) Methyl)Pyridin-2-Yl)Urea, PDB code: 6h12 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) 19.84 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.270, 105.090, 149.690, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.3

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)Methoxy) Methyl)Pyridin-2-Yl)Urea (pdb code 6h12). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where 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)Methoxy) Methyl)Pyridin-2-Yl)Urea, PDB code: 6h12:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6h12

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Chlorine binding site 1 out of 6 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)Methoxy) Methyl)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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl621

b:57.6
occ:1.00
 O A:TRP435 3.8 28.4 1.0
O A:HOH836 4.0 40.5 1.0
OD1 A:ASP389 4.3 28.9 1.0
OD1 A:ASP326 4.5 35.0 1.0
NH2 A:ARG388 4.5 28.6 1.0
C4 A:PEG615 4.6 49.8 1.0
C A:TRP435 4.7 33.3 1.0
O4 A:PEG615 4.7 36.9 1.0
NZ A:LYS325 4.7 33.7 1.0
CG A:ASP389 4.8 32.8 1.0
OD2 A:ASP389 4.8 34.0 1.0
CA A:TRP435 4.9 31.7 1.0
O A:HOH883 4.9 53.7 1.0
O A:HOH791 5.0 37.6 1.0

Chlorine binding site 2 out of 6 in 6h12

Go back to Chlorine Binding Sites List in 6h12
Chlorine binding site 2 out of 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:

Chlorine binding site 3 out of 6 in 6h12

Go back to Chlorine Binding Sites List in 6h12
Chlorine binding site 3 out of 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl623

b:69.7
occ:1.00
 CD A:LYS454 3.4 60.7 1.0
OE1 A:GLU463 3.4 44.6 1.0
O A:HOH881 3.6 47.2 1.0
CG A:LYS454 4.1 56.8 1.0
O A:HOH761 4.3 35.8 1.0
CA A:LYS454 4.4 39.6 1.0
O A:PRO451 4.4 32.1 1.0
O A:TYR458 4.4 28.2 1.0
CD A:GLU463 4.5 37.7 1.0
CB A:LYS454 4.6 46.4 1.0
CB A:GLU463 4.8 29.2 1.0
O A:THR459 4.9 26.8 1.0
N A:LYS454 5.0 34.6 1.0

Chlorine binding site 4 out of 6 in 6h12

Go back to Chlorine Binding Sites List in 6h12
Chlorine binding site 4 out of 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl624

b:63.7
occ:1.00
 NH1 A:ARG468 4.0 31.7 0.5
CZ A:ARG468 4.1 32.2 0.5
CA A:PRO509 4.2 31.5 1.0
N A:PRO509 4.2 30.9 1.0
O A:GLU508 4.3 32.3 1.0
O A:THR507 4.3 32.2 1.0
NH2 A:ARG468 4.3 22.7 0.5
C A:GLU508 4.4 33.0 1.0
O A:HOH933 4.6 35.3 1.0
NE A:ARG468 4.7 28.7 0.5
O A:HOH701 4.7 47.3 1.0
CD A:PRO509 4.7 27.5 1.0
CG A:PRO509 4.7 34.2 1.0
O A:HOH772 4.9 33.7 1.0
CB A:PRO509 4.9 31.6 1.0

Chlorine binding site 5 out of 6 in 6h12

Go back to Chlorine Binding Sites List in 6h12
Chlorine binding site 5 out of 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl625

b:55.5
occ:1.00
 O A:LYS269 3.7 38.9 1.0
NH2 A:ARG44 3.8 27.6 1.0
O A:HOH882 4.0 31.5 1.0
O A:ARG267 4.4 37.1 1.0
C A:LYS269 4.4 37.7 1.0
CA A:LYS270 4.4 37.9 1.0
N A:LYS270 4.6 35.6 1.0
O A:GLU268 4.7 38.4 1.0
CZ A:ARG44 4.7 32.9 1.0
CD A:PRO271 4.8 30.1 1.0
O A:HOH763 4.8 33.0 1.0
O2S A:MES601 4.9 66.1 1.0
C A:GLU268 4.9 42.5 1.0
OE1 A:GLU92 4.9 37.5 1.0
NH1 A:ARG44 5.0 29.5 1.0

Chlorine binding site 6 out of 6 in 6h12

Go back to Chlorine Binding Sites List in 6h12
Chlorine binding site 6 out of 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 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)Methoxy) Methyl)Pyridin-2-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl618

b:51.0
occ:1.00
 O B:LYS269 3.7 33.3 1.0
NH2 B:ARG44 3.8 25.2 1.0
O B:HOH869 4.2 31.8 1.0
CA B:LYS270 4.3 34.0 1.0
C B:LYS269 4.3 33.9 1.0
O B:GLU268 4.5 31.8 1.0
O B:HOH752 4.5 34.0 1.0
N B:LYS270 4.6 29.9 1.0
CD B:PRO271 4.6 27.1 1.0
O B:ARG267 4.7 27.1 1.0
CZ B:ARG44 4.8 27.9 1.0
OE1 B:GLU92 4.8 32.0 1.0
O B:HOH851 4.9 23.1 1.0
C B:GLU268 4.9 38.6 1.0
NH1 B:ARG44 5.0 24.6 1.0
CG B:LYS270 5.0 39.0 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: Sat Dec 12 13:03:20 2020

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