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Chlorine in PDB 7aiy: Crystal Structure of Human Butyrylcholinesterase 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 Human Butyrylcholinesterase 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 Human Butyrylcholinesterase 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:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Human Butyrylcholinesterase 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: 7aiy 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) 48.87 / 2.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.878, 79.318, 228.71, 90, 90, 90
R / Rfree (%) 22.5 / 30.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Butyrylcholinesterase 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 7aiy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Butyrylcholinesterase 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: 7aiy:

Chlorine binding site 1 out of 1 in 7aiy

Go back to Chlorine Binding Sites List in 7aiy
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Butyrylcholinesterase 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 Human Butyrylcholinesterase 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:68.2
occ:1.00
 CL1 A:8U2601 0.0 68.2 1.0
CAE A:8U2601 1.7 76.8 1.0
CAF A:8U2601 2.5 86.9 1.0
CAD A:8U2601 2.8 78.6 1.0
CD2 A:TRP231 3.4 53.6 1.0
CG A:TRP231 3.5 57.9 1.0
CE3 A:TRP231 3.8 62.1 1.0
CAA A:8U2601 3.8 66.9 1.0
CE2 A:TRP231 3.9 51.8 1.0
CD2 A:LEU286 3.9 61.0 1.0
CD1 A:TRP231 3.9 60.1 1.0
O A:LEU286 4.0 82.8 1.0
CB A:TRP231 4.0 51.8 1.0
CAC A:8U2601 4.0 65.6 1.0
CB A:LEU286 4.1 67.2 1.0
NE1 A:TRP231 4.1 55.3 1.0
CAB A:8U2601 4.3 72.6 1.0
CZ A:PHE398 4.4 54.5 1.0
CG A:LEU286 4.4 58.0 1.0
CA A:LEU286 4.4 76.5 1.0
CG2 A:VAL288 4.4 51.9 1.0
CZ3 A:TRP231 4.4 59.7 1.0
CZ2 A:TRP231 4.5 48.6 1.0
C A:LEU286 4.6 81.4 1.0
CE2 A:PHE398 4.6 48.4 1.0
CA A:GLY117 4.7 62.4 1.0
CH2 A:TRP231 4.8 56.2 1.0
CE2 A:PHE329 4.9 54.9 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: Mon Jul 29 18:30:07 2024

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