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

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

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

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 7-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Heptanamide, PDB code: 7ait 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) 46.21 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.42, 106.85, 151.51, 90, 90, 90
R / Rfree (%) 18.9 / 22.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 7-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Heptanamide (pdb code 7ait). 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 7-[(3-Chloro-6,7,10,11-Tetrahydro-9-Methyl-7,11- Methanocycloocta[B]Quinolin-12-Yl)Amino]-N-(4-Hydroxy-3- Methoxybenzyl)Heptanamide, PDB code: 7ait:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7ait

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


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

b:30.2
occ:1.00
 CL1 A:8UK601 0.0 30.2 1.0
CBC A:8UK601 1.7 31.7 1.0
CAH A:8UK601 2.7 27.6 1.0
CAL A:8UK601 2.7 25.9 1.0
CE2 A:TRP432 3.3 34.2 1.0
CZ2 A:TRP432 3.5 31.1 1.0
NE1 A:TRP432 3.6 28.1 1.0
CD2 A:TRP432 3.6 29.9 1.0
CG2 A:ILE439 3.7 22.6 1.0
CE A:MET436 3.7 24.0 1.0
CB A:PHE330 3.9 29.5 1.0
CAJ A:8UK601 4.0 29.0 1.0
CH2 A:TRP432 4.0 35.8 1.0
CBJ A:8UK601 4.0 29.2 1.0
CD1 A:TRP432 4.0 35.1 1.0
CG A:TRP432 4.1 35.4 1.0
CE3 A:TRP432 4.1 31.2 1.0
CD1 A:PHE330 4.2 27.5 1.0
CD1 A:ILE439 4.2 23.6 1.0
CZ3 A:TRP432 4.3 29.9 1.0
CG A:PHE330 4.3 28.8 1.0
CA A:PHE330 4.4 27.6 1.0
CE1 A:TYR442 4.5 25.0 1.0
CBK A:8UK601 4.5 28.6 1.0
SD A:MET436 4.7 30.4 1.0
OH A:TYR442 4.8 29.1 1.0
CB A:ILE439 4.9 26.3 1.0
CG1 A:ILE439 5.0 29.6 1.0

Chlorine binding site 2 out of 2 in 7ait

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


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

b:28.7
occ:1.00
 CL1 B:8UK601 0.0 28.7 1.0
CBC B:8UK601 1.8 30.6 1.0
CAH B:8UK601 2.7 27.2 1.0
CAL B:8UK601 2.8 26.8 1.0
CE2 B:TRP432 3.3 29.0 1.0
CZ2 B:TRP432 3.5 27.4 1.0
NE1 B:TRP432 3.6 29.4 1.0
CD2 B:TRP432 3.6 30.8 1.0
CE B:MET436 3.7 24.3 1.0
CG2 B:ILE439 3.7 22.9 1.0
CB B:PHE330 3.8 27.0 1.0
CAJ B:8UK601 4.0 31.6 1.0
CH2 B:TRP432 4.0 30.1 1.0
CD1 B:PHE330 4.0 31.9 1.0
CBJ B:8UK601 4.1 29.0 1.0
CD1 B:TRP432 4.1 31.1 1.0
CG B:TRP432 4.1 31.1 1.0
CE3 B:TRP432 4.1 28.8 1.0
CG B:PHE330 4.1 24.0 1.0
CZ3 B:TRP432 4.3 31.0 1.0
CD1 B:ILE439 4.3 25.1 1.0
CA B:PHE330 4.4 28.5 1.0
CE1 B:TYR442 4.5 27.5 1.0
CBK B:8UK601 4.6 30.8 1.0
SD B:MET436 4.8 26.1 1.0
OH B:TYR442 4.9 27.1 1.0
CD2 B:LEU333 4.9 23.9 1.0
CB B:ILE439 5.0 28.4 1.0
CE1 B:TYR334 5.0 27.9 1.0
CE1 B:PHE330 5.0 31.7 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.
Page generated: Fri Nov 5 12:18:45 2021

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