Atomistry » Chlorine » PDB 6gxk-6h4j » 6h12
Atomistry »
  Chlorine »
    PDB 6gxk-6h4j »
      6h12 »

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

Go back to Chlorine Binding Sites List in 6h12
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 Jul 12 14:48:41 2025

Last articles

Mo in 3ETR
Mo in 3FAH
Mo in 3BDJ
Mo in 3EGW
Mo in 3DMR
Mo in 3B9J
Mo in 3AX9
Mo in 3AX7
Mo in 3AMZ
Mo in 3AM9
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy