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Chlorine in PDB 7aiw: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide, PDB code: 7aiw 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) 46.08 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.93, 106.51, 150.68, 90, 90, 90
R / Rfree (%) 19 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide (pdb code 7aiw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide, PDB code: 7aiw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7aiw

Go back to Chlorine Binding Sites List in 7aiw
Chlorine binding site 1 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide


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 Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:25.7
occ:1.00
 CL A:8U5601 0.0 25.7 1.0
CAB A:8U5601 1.8 29.1 1.0
CAC A:8U5601 2.7 31.9 1.0
CAA A:8U5601 2.7 27.2 1.0
CE2 A:TRP432 3.2 25.8 1.0
NE1 A:TRP432 3.5 26.4 1.0
CZ2 A:TRP432 3.6 24.9 1.0
CD2 A:TRP432 3.6 29.3 1.0
CB A:PHE330 3.7 28.1 1.0
CE A:MET436 3.7 21.4 1.0
CG2 A:ILE439 3.7 18.9 1.0
CD1 A:TRP432 3.9 27.9 1.0
CG A:TRP432 4.0 25.2 1.0
CAD A:8U5601 4.0 26.0 1.0
CAF A:8U5601 4.0 26.0 1.0
CH2 A:TRP432 4.1 24.4 1.0
CE3 A:TRP432 4.1 24.1 1.0
CD1 A:ILE439 4.2 26.8 1.0
CE2 A:TYR442 4.3 22.4 1.0
CG A:PHE330 4.3 26.0 1.0
CZ3 A:TRP432 4.3 22.1 1.0
CA A:PHE330 4.5 24.7 1.0
CD2 A:PHE330 4.5 35.0 1.0
CAE A:8U5601 4.6 26.9 1.0
OH A:TYR442 4.6 31.2 1.0
SD A:MET436 4.7 24.6 1.0
CB A:ILE439 4.8 24.0 1.0
CZ A:TYR442 4.9 30.2 1.0
CG1 A:ILE439 4.9 20.5 1.0
CB A:TRP432 5.0 27.9 1.0

Chlorine binding site 2 out of 4 in 7aiw

Go back to Chlorine Binding Sites List in 7aiw
Chlorine binding site 2 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide


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 Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:60.0
occ:1.00
 O A:TRP435 3.5 22.3 1.0
O A:HOH769 4.1 30.2 1.0
OD1 A:ASP389 4.2 31.4 1.0
O A:GLU434 4.2 30.5 1.0
C A:TRP435 4.2 30.5 1.0
NZ A:LYS325 4.2 30.1 0.5
OD1 A:ASP326 4.3 31.8 1.0
CA A:GLY437 4.3 26.9 1.0
O A:HOH912 4.3 47.1 1.0
N A:GLY437 4.4 23.9 1.0
OD2 A:ASP326 4.6 28.0 1.0
CA A:TRP435 4.6 26.3 1.0
NH2 A:ARG388 4.6 24.4 1.0
CG A:ASP326 4.6 27.9 1.0
CG A:ASP389 4.7 35.3 1.0
O A:HOH1048 4.7 39.8 1.0
NZ A:LYS325 4.7 30.3 0.5
O A:HOH810 4.8 48.9 1.0
OD2 A:ASP389 4.8 39.9 1.0
O A:HOH1113 4.9 54.6 1.0

Chlorine binding site 3 out of 4 in 7aiw

Go back to Chlorine Binding Sites List in 7aiw
Chlorine binding site 3 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide


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 Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:47.5
occ:1.00
 O A:HOH1075 2.3 51.7 1.0
O A:HOH975 3.4 40.3 1.0
N A:THR497 3.4 32.4 1.0
O A:HOH1147 3.6 39.2 1.0
OG1 A:THR497 3.6 40.6 1.0
CG2 A:THR412 3.8 23.4 1.0
CA A:THR496 3.8 27.8 1.0
CB A:THR496 4.0 31.1 1.0
CB A:THR497 4.1 32.2 1.0
O A:THR412 4.1 28.5 1.0
O A:HOH941 4.1 27.5 1.0
C A:THR496 4.1 29.8 1.0
O A:HOH1143 4.2 51.7 1.0
O A:HOH743 4.2 37.1 1.0
CA A:THR497 4.3 37.2 1.0
CG2 A:THR496 4.5 30.9 1.0
O A:HOH1192 4.5 52.6 1.0
O A:HOH788 4.5 42.9 1.0
O A:HOH760 4.6 28.7 1.0
O A:PHE495 4.9 29.1 1.0
C A:THR412 4.9 22.3 1.0

Chlorine binding site 4 out of 4 in 7aiw

Go back to Chlorine Binding Sites List in 7aiw
Chlorine binding site 4 out of 4 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide


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 Torpedo Californica Acetylcholinesterase in Complex with (E)-10-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)-6-Decenamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:27.7
occ:1.00
 CL B:8U5601 0.0 27.7 1.0
CAB B:8U5601 1.7 26.1 1.0
CAC B:8U5601 2.7 26.9 1.0
CAA B:8U5601 2.7 22.3 1.0
CE2 B:TRP432 3.3 25.5 1.0
NE1 B:TRP432 3.5 29.1 1.0
CZ2 B:TRP432 3.5 24.8 1.0
CD2 B:TRP432 3.6 27.4 1.0
CG2 B:ILE439 3.6 20.0 1.0
CE B:MET436 3.7 27.3 1.0
CD1 B:TRP432 3.9 31.9 1.0
CB B:PHE330 4.0 31.7 1.0
CAD B:8U5601 4.0 23.5 1.0
CG B:TRP432 4.0 27.1 1.0
CAF B:8U5601 4.0 25.0 1.0
CH2 B:TRP432 4.1 24.6 1.0
CE3 B:TRP432 4.1 23.6 1.0
CD1 B:ILE439 4.1 25.7 1.0
CD2 B:PHE330 4.3 24.2 1.0
CE1 B:TYR442 4.3 24.1 1.0
CZ3 B:TRP432 4.3 24.0 1.0
CG B:PHE330 4.3 27.1 1.0
CA B:PHE330 4.5 26.2 1.0
CAE B:8U5601 4.5 25.6 1.0
OH B:TYR442 4.7 29.2 1.0
SD B:MET436 4.8 25.2 1.0
CB B:ILE439 4.8 23.6 1.0
CG1 B:ILE439 4.9 27.3 1.0
CZ B:TYR442 4.9 27.9 1.0
CB B:TRP432 5.0 31.2 1.0

Reference:

E.Vienna, N.Coquelle, M.Cieslikiewicz-Boutet, M.Bartolini, A.De Simone, M.Ricchini, M.Rendina, O.Firuzi, B.Perez, L.Saso, V.Andrisano, F.Nachon, X.Brazzolotto, L.Jean, J.P.Colletier, P.Y.Renard, D.Munoz-Torero. Overcoming the Ache Over Bche Selectivity of Huprine Derivatives in A Novel Class of Multi Target Anti-Alzheimer Compounds To Be Published.
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