Chlorine in PDB 6h13: Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea

Enzymatic activity of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea

All present enzymatic activity of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea, PDB code: 6h13 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) 19.93 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.740, 105.460, 150.460, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea (pdb code 6h13). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 13 binding sites of Chlorine where determined in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea, PDB code: 6h13:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 13 in 6h13

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Chlorine binding site 1 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:59.0
occ:1.00
 O A:TRP435 3.9 55.2 1.0
NZ A:LYS325 4.4 41.5 1.0
OD1 A:ASP389 4.4 47.5 1.0
OD1 A:ASP326 4.6 44.5 1.0
C A:TRP435 4.7 45.0 1.0
O A:GLU434 4.7 45.9 1.0
OD2 A:ASP389 4.8 40.7 1.0
OD2 A:ASP326 4.8 38.3 1.0
CG A:ASP389 4.9 41.9 1.0
CE A:LYS325 4.9 45.1 1.0
CA A:GLY437 4.9 42.5 1.0

Chlorine binding site 2 out of 13 in 6h13

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Chlorine binding site 2 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:45.6
occ:1.00
 O A:HOH704 4.0 40.1 1.0
CG2 A:THR412 4.0 33.8 1.0
N A:THR497 4.0 46.6 1.0
OG1 A:THR497 4.1 44.7 1.0
O A:THR412 4.4 32.2 1.0
CB A:THR497 4.4 51.6 1.0
CA A:THR496 4.6 49.3 1.0
CB A:THR496 4.7 47.6 1.0
CA A:THR497 4.9 52.1 1.0
C A:THR496 4.9 43.9 1.0
CG2 A:THR496 4.9 30.6 1.0

Chlorine binding site 3 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 3 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:59.8
occ:1.00
 N A:GLY384 3.4 43.5 1.0
CA A:GLY384 4.0 45.1 1.0
CD A:LYS346 4.3 54.1 1.0
OD1 A:ASN383 4.4 50.6 1.0
O A:ASN382 4.4 50.5 1.0
C A:ASN383 4.4 46.1 1.0
CA A:ASN383 4.5 47.4 1.0
N A:ILE385 4.7 37.3 1.0
C A:GLY384 4.9 41.3 1.0

Chlorine binding site 4 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 4 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:58.6
occ:1.00
 NH1 A:ARG242 3.7 58.1 1.0
CG2 A:VAL246 3.9 40.3 1.0
OD1 A:ASP259 3.9 60.7 1.0
O A:LEU256 4.4 63.3 1.0
CD A:ARG242 4.9 37.8 1.0
CZ A:ARG242 4.9 53.3 1.0

Chlorine binding site 5 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 5 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:53.0
occ:1.00
 O A:LYS269 3.5 48.5 1.0
NH2 A:ARG44 3.9 42.7 1.0
CA A:LYS270 4.1 38.4 1.0
O A:GLU268 4.1 58.0 1.0
C A:LYS269 4.2 44.5 1.0
CD A:PRO271 4.3 44.4 1.0
N A:LYS270 4.5 40.7 1.0
O A:ARG267 4.8 50.0 1.0
C A:GLU268 4.8 54.8 1.0
CZ A:ARG44 4.8 45.6 1.0
OE1 A:GLU92 4.9 45.7 1.0
CB A:LYS270 4.9 49.4 1.0

Chlorine binding site 6 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 6 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-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 TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:55.7
occ:1.00
 O B:TRP435 3.9 55.7 1.0
OD1 B:ASP389 4.2 42.7 1.0
OD2 B:ASP389 4.4 34.4 1.0
OD1 B:ASP326 4.4 38.8 1.0
CG B:ASP389 4.6 38.4 1.0
O B:HOH770 4.6 44.7 1.0
C B:TRP435 4.7 41.6 1.0
NZ B:LYS325 4.8 41.5 1.0
NH2 B:ARG388 4.8 29.2 1.0
CA B:TRP435 4.9 36.3 1.0

Chlorine binding site 7 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 7 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:53.6
occ:1.00
 CB B:ASP276 4.5 52.9 1.0
OD2 B:ASP276 4.6 48.2 1.0
CG B:ASP276 4.9 55.2 1.0

Chlorine binding site 8 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 8 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl608

b:74.8
occ:1.00
 CD B:LYS454 3.2 71.7 1.0
OE2 B:GLU463 3.4 63.5 1.0
CD B:GLU463 4.2 51.2 1.0
O B:PRO451 4.2 44.1 1.0
O B:TYR458 4.2 34.6 1.0
CB B:GLU463 4.3 45.0 1.0
CG B:LYS454 4.3 70.1 1.0
O B:HOH719 4.3 42.2 1.0
CA B:ALA460 4.7 53.3 1.0
CG B:GLU463 4.7 45.4 1.0
CA B:LYS454 4.8 53.4 1.0
OE1 B:GLU463 4.8 51.5 1.0
N B:ALA460 4.9 51.0 1.0
O B:THR459 4.9 47.2 1.0
C B:THR459 4.9 47.5 1.0

Chlorine binding site 9 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 9 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl609

b:52.5
occ:1.00
 CD B:LYS491 3.7 62.4 1.0
ND2 B:ASN481 4.1 39.6 1.0
ND2 B:ASN483 4.1 32.7 1.0
CE B:LYS491 4.1 68.9 1.0
CB B:ASN483 4.3 50.9 1.0
CG B:ASN483 4.5 38.1 1.0
CB B:PRO485 4.6 86.9 1.0
CG B:LYS491 4.6 43.5 1.0
CG B:PRO485 4.6 84.5 1.0
CB B:LYS491 4.8 35.5 1.0

Chlorine binding site 10 out of 13 in 6h13

Go back to Chlorine Binding Sites List in 6h13
Chlorine binding site 10 out of 13 in the Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Tcache Complexed TO1-(4-((Methyl((1-(2-((1,2,3,4- Tetrahydroacridin-9-Yl)Amino)Ethyl)-1H-1,2,3-Triazol-4-Yl)Methyl) Amino)Methyl)Pyridin-2-Yl)-3-(6-Oxo-1,2,3,4,6,10B-Hexahydropyrido[2, 1-A]Isoindol-10-Yl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:50.6
occ:1.00
 N B:LEU23 3.5 57.7 1.0
NZ B:LYS133 3.8 37.8 1.0
OH B:TYR134 3.9 47.9 1.0
CA B:LEU23 4.1 62.8 1.0
CE1 B:TYR134 4.2 45.3 1.0
O B:PRO21 4.4 50.0 1.0
CE B:LYS133 4.4 42.2 1.0
C B:VAL22 4.5 51.4 1.0
CA B:VAL22 4.5 56.7 1.0
CZ B:TYR134 4.5 44.6 1.0
O B:LEU23 4.6 69.3 1.0
CG2 B:VAL453 4.8 41.2 1.0
C B:LEU23 4.9 63.5 1.0
C B:PRO21 4.9 51.3 1.0
CD2 B:LEU23 5.0 38.3 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 13:03:25 2020

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