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Chlorine in PDB 7aix: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide, PDB code: 7aix 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) 46.01 / 1.86
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.838, 112.838, 136.765, 90, 90, 120
R / Rfree (%) 17.7 / 19.7

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 7aix

Go back to Chlorine Binding Sites List in 7aix
Chlorine binding site 1 out of 2 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide


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 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:36.6
occ:0.76
 CL1 A:8U2601 0.0 36.6 0.8
CAE A:8U2601 1.7 38.4 0.8
CAD A:8U2601 2.7 31.3 0.8
CAF A:8U2601 2.7 36.5 0.8
CE2 A:TRP432 3.3 34.6 1.0
CZ2 A:TRP432 3.4 32.9 1.0
NE1 A:TRP432 3.6 32.6 1.0
CE A:MET436 3.6 31.5 1.0
CD2 A:TRP432 3.7 32.1 1.0
CG2 A:ILE439 3.7 31.5 1.0
CD1 A:PHE330 3.8 38.4 1.0
CH2 A:TRP432 3.8 38.0 1.0
CB A:PHE330 3.9 33.5 1.0
CG A:PHE330 4.0 38.3 1.0
CAC A:8U2601 4.0 35.7 0.8
CAA A:8U2601 4.0 38.2 0.8
CE3 A:TRP432 4.1 31.4 1.0
CD1 A:TRP432 4.2 33.9 1.0
CZ3 A:TRP432 4.2 35.0 1.0
CG A:TRP432 4.2 33.5 1.0
CA A:PHE330 4.4 29.9 1.0
CD1 A:ILE439 4.5 31.6 1.0
CAB A:8U2601 4.5 34.5 0.8
CE1 A:PHE330 4.6 38.0 1.0
CE1 A:TYR442 4.6 33.7 1.0
CE1 A:TYR334 4.8 33.8 1.0
SD A:MET436 4.9 33.2 1.0
CD2 A:PHE330 4.9 39.5 1.0
CB A:ILE439 4.9 33.8 1.0

Chlorine binding site 2 out of 2 in 7aix

Go back to Chlorine Binding Sites List in 7aix
Chlorine binding site 2 out of 2 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide


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 2-{1-[4-(12-Amino-3-Chloro-6,7,10,11-Tetrahydro-7,11- Methanocycloocta[B]Quinolin-9-Yl)Butyl]-1H-1,2,3-Triazol-4-Yl}-N-[4- Hydroxy-3-Methoxybenzyl]Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:68.1
occ:1.00
 O A:TRP435 3.7 31.9 1.0
O A:HOH786 3.9 49.0 1.0
O A:HOH737 4.0 46.9 1.0
O A:GLU434 4.1 36.9 1.0
CA A:GLY437 4.2 33.3 1.0
C A:TRP435 4.3 33.5 1.0
O A:HOH742 4.3 45.5 1.0
OD1 A:ASP389 4.4 39.2 1.0
N A:GLY437 4.4 34.2 1.0
O A:HOH1095 4.6 50.3 1.0
O A:HOH816 4.6 43.3 1.0
CA A:TRP435 4.6 35.2 1.0
O A:HOH1063 4.6 50.6 1.0
NH2 A:ARG388 4.7 39.2 1.0
OD1 A:ASP326 4.7 38.9 1.0
OD2 A:ASP326 4.8 37.4 1.0
OD2 A:ASP389 4.8 41.0 1.0
CG A:ASP389 4.9 43.0 1.0
CG A:ASP326 4.9 36.0 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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