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Chlorine in PDB 4bdt: Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2

Enzymatic activity of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2

All present enzymatic activity of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2:
3.1.1.7;

Protein crystallography data

The structure of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2, PDB code: 4bdt was solved by F.Nachon, E.Carletti, C.Ronco, M.Trovaslet, Y.Nicolet, L.Jean, P.-Y.Renard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.93 / 3.10
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 151.600, 151.600, 246.400, 90.00, 90.00, 120.00
R / Rfree (%) 15.9 / 21.9

Chlorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 (pdb code 4bdt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2, PDB code: 4bdt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 4bdt

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Chlorine binding site 1 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:46.2
occ:1.00
 CL1 A:HUW701 0.0 46.2 1.0
C1 A:HUW701 1.7 56.3 1.0
C2 A:HUW701 2.7 58.8 1.0
C17 A:HUW701 2.7 54.8 1.0
CB A:TYR337 3.3 37.9 1.0
CE2 A:TRP439 3.4 42.6 1.0
NE1 A:TRP439 3.6 40.3 1.0
CD2 A:TRP439 3.6 44.2 1.0
CG A:TYR337 3.7 43.8 1.0
CD1 A:TRP439 3.8 36.9 1.0
CG A:TRP439 3.9 40.0 1.0
CZ2 A:TRP439 3.9 38.4 1.0
C3 A:HUW701 4.0 51.3 1.0
C16 A:HUW701 4.0 55.4 1.0
CB A:PRO446 4.1 27.6 1.0
CE2 A:TYR449 4.1 29.5 1.0
CD1 A:TYR337 4.1 45.8 1.0
SD A:MET443 4.2 41.6 1.0
CE3 A:TRP439 4.2 42.8 1.0
CG A:PRO446 4.2 26.7 1.0
CD2 A:TYR337 4.3 42.1 1.0
CH2 A:TRP439 4.4 30.1 1.0
C15 A:HUW701 4.5 51.8 1.0
CZ3 A:TRP439 4.6 35.9 1.0
CA A:TYR337 4.7 38.4 1.0
CB A:TRP439 4.7 38.6 1.0
CD2 A:TYR449 4.9 31.9 1.0
OH A:TYR449 4.9 39.2 1.0
CZ A:TYR449 4.9 35.2 1.0
CE A:MET443 5.0 25.6 1.0

Chlorine binding site 2 out of 11 in 4bdt

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Chlorine binding site 2 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:36.6
occ:1.00
 O A:HOH2063 3.2 24.3 1.0
N A:MET241 3.8 36.6 1.0
N A:GLY242 3.8 43.3 1.0
CB A:MET241 4.5 48.5 1.0
CA A:GLY240 4.5 41.4 1.0
CE A:MET241 4.5 0.5 1.0
CA A:MET241 4.5 40.2 1.0
C A:GLY240 4.6 36.7 1.0
CA A:GLY242 4.6 40.4 1.0
C A:MET241 4.7 41.7 1.0

Chlorine binding site 3 out of 11 in 4bdt

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Chlorine binding site 3 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl803

b:53.0
occ:1.00
 NH2 A:ARG417 2.8 44.3 1.0
CZ A:ARG417 4.0 47.9 1.0
NH1 A:ARG417 4.4 58.6 1.0
CB A:ASN317 4.4 41.8 1.0
CG A:ASN317 4.9 44.2 1.0
ND2 A:ASN317 4.9 21.3 1.0

Chlorine binding site 4 out of 11 in 4bdt

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Chlorine binding site 4 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:71.0
occ:1.00
 NE A:ARG356 3.5 69.5 1.0
NH2 A:ARG356 3.6 36.2 1.0
CZ A:ARG356 4.0 71.9 1.0
CD1 A:LEU360 4.4 36.7 1.0
CD2 A:LEU360 4.5 46.5 1.0
CD A:ARG356 4.7 66.4 1.0
CH2 A:TRP385 4.7 54.8 1.0
CZ3 A:TRP385 4.9 45.9 1.0

Chlorine binding site 5 out of 11 in 4bdt

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Chlorine binding site 5 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:58.4
occ:1.00
 NH2 A:ARG224 3.0 55.7 1.0
O A:HOH2057 4.0 27.0 1.0
CZ A:ARG224 4.1 53.3 1.0
NH1 A:ARG224 4.3 50.5 1.0
O A:ARG485 4.4 37.2 1.0
O A:THR486 5.0 28.8 1.0

Chlorine binding site 6 out of 11 in 4bdt

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Chlorine binding site 6 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl806

b:87.4
occ:1.00
 O A:HOH2033 2.7 44.3 1.0
NH2 A:ARG143 3.4 75.3 1.0
NE A:ARG143 3.6 73.1 1.0
CB A:PRO108 3.6 51.2 1.0
CZ A:ARG143 3.9 75.0 1.0
CA A:PRO108 4.1 52.5 1.0
CG A:PRO108 4.5 42.0 1.0
N A:THR109 4.7 60.7 1.0
CD A:ARG143 4.8 66.0 1.0
C A:PRO108 5.0 53.1 1.0

Chlorine binding site 7 out of 11 in 4bdt

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Chlorine binding site 7 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl807

b:53.6
occ:1.00
 NH2 A:ARG136 3.3 54.1 1.0
O A:HOH2006 3.3 17.8 1.0
NH1 A:ARG136 3.6 45.5 1.0
CZ A:ARG136 3.9 46.2 1.0

Chlorine binding site 8 out of 11 in 4bdt

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Chlorine binding site 8 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl808

b:69.0
occ:1.00
 O A:ASP320 2.9 34.3 1.0
NH1 A:ARG219 3.7 56.0 1.0
N A:ASP320 3.7 44.2 1.0
C A:ASP320 3.9 30.6 1.0
CA A:GLY319 4.1 47.6 1.0
CE1 A:PHE321 4.2 19.2 1.0
C A:GLY319 4.3 48.0 1.0
CA A:ASP320 4.4 30.9 1.0
CD1 A:PHE321 4.5 19.8 1.0
CZ A:PHE321 4.6 31.1 1.0
O A:LEU213 4.7 38.8 1.0
CZ A:ARG219 4.9 50.4 1.0
CB A:ASP320 5.0 29.4 1.0

Chlorine binding site 9 out of 11 in 4bdt

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Chlorine binding site 9 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl809

b:79.0
occ:1.00
 N A:GLY58 3.4 56.5 1.0
NH1 A:ARG16 3.8 68.5 1.0
CB A:SER57 4.0 58.1 1.0
CA A:GLY58 4.1 49.2 1.0
CA A:SER57 4.2 53.7 1.0
C A:SER57 4.2 59.0 1.0
NH2 A:ARG16 4.5 64.5 1.0
CZ A:ARG16 4.6 67.3 1.0

Chlorine binding site 10 out of 11 in 4bdt

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Chlorine binding site 10 out of 11 in the Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human Acetylcholinesterase in Complex with Huprine W and Fasciculin 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl810

b:44.8
occ:1.00
 NH1 A:ARG525 3.1 73.7 1.0
CB A:GLN527 3.5 32.1 1.0
N A:GLN527 3.6 48.9 1.0
CG A:GLN527 3.8 32.4 1.0
N A:ALA528 3.8 40.1 1.0
O A:HOH2111 3.8 39.1 1.0
N A:ALA526 3.9 45.8 1.0
C A:ARG525 3.9 42.9 1.0
CA A:ARG525 3.9 51.6 1.0
CA A:GLN527 4.0 43.5 1.0
CZ A:ARG525 4.3 65.9 1.0
C A:GLN527 4.4 44.9 1.0
CG A:ARG525 4.4 51.8 1.0
CB A:ALA528 4.5 24.2 1.0
O A:ARG525 4.5 27.6 1.0
CD A:ARG525 4.6 57.7 1.0
C A:ALA526 4.7 38.5 1.0
CA A:ALA528 4.8 33.8 1.0
CB A:ARG525 4.8 46.4 1.0
CA A:ALA526 4.8 25.4 1.0
NE A:ARG525 4.9 62.5 1.0
N A:ARG525 5.0 54.5 1.0

Reference:

F.Nachon, E.Carletti, C.Ronco, M.Trovaslet, Y.Nicolet, L.Jean, P.Y.Renard. Crystal Structures of Human Cholinesterases in Complex with Huprine W and Tacrine: Elements of Specificity For Anti-Alzheimer'S Drugs Targeting Acetyl- and Butyryl-Cholinesterase. Biochem. J. V. 453 393 2013.
ISSN: ESSN 1470-8728
PubMed: 23679855
DOI: 10.1042/BJ20130013
Page generated: Sat Dec 12 10:26:20 2020

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