Chlorine in PDB 8am1: Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium

Enzymatic activity of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium

All present enzymatic activity of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8am1 was solved by F.Nachon, X.Brazzolotto, J.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 109.54 / 2.53
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.91, 154.91, 134.97, 90, 90, 90
R / Rfree (%) 18.8 / 22.4

Other elements in 8am1:

The structure of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium (pdb code 8am1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8am1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8am1

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Chlorine binding site 1 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:102.5
occ:1.00
 NH1 A:ARG347 3.2 98.2 1.0
NE2 A:GLN351 3.4 89.6 1.0
CZ A:ARG347 4.4 90.3 1.0
CD A:GLN351 4.4 87.7 1.0
OE1 A:GLN351 4.6 88.6 1.0
CD A:ARG347 4.8 91.8 1.0

Chlorine binding site 2 out of 7 in 8am1

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Chlorine binding site 2 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:104.1
occ:1.00
 OH A:TYR385 3.0 81.8 1.0
O A:HOH762 3.9 75.5 1.0
CZ A:TYR385 4.0 81.8 1.0
CE2 A:TYR385 4.1 73.3 1.0
CB A:ARG347 4.4 82.3 1.0
CD A:ARG347 4.4 91.8 1.0
NE A:ARG347 4.5 93.3 1.0
CG A:ARG347 4.8 85.8 1.0

Chlorine binding site 3 out of 7 in 8am1

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Chlorine binding site 3 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:109.1
occ:1.00
 CE1 A:HIS372 3.2 64.6 0.5
NE2 A:HIS372 3.2 65.0 0.5
CG A:PHE525 3.7 79.3 1.0
CD2 A:PHE525 3.7 80.0 1.0
CD1 A:PHE525 3.9 69.9 1.0
CE2 A:PHE525 4.0 77.3 1.0
CE1 A:PHE525 4.1 69.9 1.0
CZ A:PHE525 4.2 78.9 1.0
CB A:PHE525 4.3 75.3 1.0
CD1 A:PHE521 4.3 66.2 1.0
ND1 A:HIS372 4.3 65.3 0.5
CD2 A:HIS372 4.4 62.6 0.5
CE1 A:PHE521 4.7 61.1 1.0
CG A:HIS372 4.9 67.4 0.5

Chlorine binding site 4 out of 7 in 8am1

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Chlorine binding site 4 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:79.3
occ:1.00
 OG1 A:THR508 3.0 96.2 1.0
O A:HOH779 3.2 65.6 1.0
OG1 A:THR488 3.7 86.0 1.0
N A:THR488 3.9 84.5 1.0
CB A:THR508 4.1 99.0 1.0
N A:THR508 4.2 97.1 1.0
CA A:SER487 4.2 80.0 1.0
CG2 A:THR508 4.3 93.4 1.0
O A:HOH795 4.3 78.7 1.0
C A:SER487 4.5 83.7 1.0
CB A:THR488 4.6 84.5 1.0
O A:THR508 4.7 96.8 1.0
CB A:SER487 4.7 77.8 1.0
CA A:THR508 4.7 97.6 1.0
CA A:THR488 4.8 79.7 1.0

Chlorine binding site 5 out of 7 in 8am1

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Chlorine binding site 5 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:97.4
occ:1.00
 NH2 A:ARG386 3.3 68.8 1.0
NH1 A:ARG386 3.5 73.8 1.0
CZ A:ARG386 3.9 70.9 1.0
CB A:TRP433 4.5 63.9 1.0
CB A:ASN342 4.6 91.6 1.0
OE1 A:GLU383 4.8 93.6 1.0

Chlorine binding site 6 out of 7 in 8am1

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Chlorine binding site 6 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:108.3
occ:1.00
 CZ A:ARG138 4.2 95.1 1.0
NE A:ARG138 4.2 104.7 1.0
NH2 A:ARG138 4.4 80.0 1.0
NH1 A:ARG138 4.6 90.5 1.0
CD A:ARG138 4.7 92.9 1.0

Chlorine binding site 7 out of 7 in 8am1

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Chlorine binding site 7 out of 7 in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl616

b:82.2
occ:1.00
 OG1 A:THR457 3.6 71.7 1.0
N A:LYS458 3.7 70.0 1.0
CB A:LYS458 4.0 80.9 1.0
CA A:THR457 4.4 66.1 1.0
CA A:LYS458 4.5 68.5 1.0
C A:THR457 4.6 70.2 1.0
CB A:THR457 4.7 68.5 1.0

Reference:

F.Nachon, X.Brazzolotto, J.Dias, C.Courageux, W.Drozdz, X.Y.Cao, A.R.Stefankiewicz, J.M.Lehn. Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases Through Dynamic Multivalent Interactions. Chembiochem V. 23 00456 2022.
ISSN: ESSN 1439-7633
PubMed: 36193860
DOI: 10.1002/CBIC.202200456
Page generated: Wed Jul 26 15:31:25 2023

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