Chlorine in PDB 8am2: Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium)

Enzymatic activity of Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium)

All present enzymatic activity of Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium):
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium), PDB code: 8am2 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) 55.25 / 2.50
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.94, 154.94, 127.97, 90, 90, 90
R / Rfree (%) 17 / 22

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium) (pdb code 8am2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium), PDB code: 8am2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8am2

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Chlorine binding site 1 out of 3 in the Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-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 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:82.1
occ:1.00
 OH A:TYR385 2.8 61.0 1.0
CE2 A:TYR385 3.5 55.3 1.0
CZ A:TYR385 3.6 57.0 1.0
NE1 A:TRP376 4.0 70.4 1.0
CD1 A:TRP376 4.6 76.9 1.0
CD2 A:TYR385 4.8 54.2 1.0
O A:HOH861 4.9 61.1 1.0
CE1 A:TYR385 4.9 51.6 1.0
CD A:ARG347 4.9 63.3 1.0

Chlorine binding site 2 out of 3 in 8am2

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Chlorine binding site 2 out of 3 in the Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-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 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:71.4
occ:1.00
 OH A:TYR420 3.1 42.5 1.0
NH1 A:ARG515 4.0 50.2 1.0
CZ A:TYR420 4.1 43.3 1.0
CG A:LYS323 4.2 38.8 1.0
CE A:LYS323 4.3 45.1 1.0
CD A:LYS323 4.3 40.3 1.0
CE2 A:TYR420 4.3 38.1 1.0
NH2 A:ARG515 4.4 40.4 1.0
CZ A:ARG515 4.5 51.9 1.0

Chlorine binding site 3 out of 3 in 8am2

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Chlorine binding site 3 out of 3 in the Human Butyrylcholinesterase in Complex with 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-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 2,2'-(((1E,1'E)-(2- Phenylpyrimidine-4,6-Diyl)Bis(Methaneylylidene))Bis(Hydrazin-1-Yl-2- Ylidene))Bis(N,N,N-Trimethyl-2-Oxoethan-1-Aminium) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:73.8
occ:1.00
 NE2 A:HIS372 3.6 53.5 0.5
CD2 A:HIS372 4.2 47.1 0.5
CE1 A:HIS372 4.4 49.3 0.5
CA A:PHE521 4.4 48.5 1.0
CB A:PHE521 4.6 45.8 1.0
N A:PHE521 4.7 42.6 1.0
ND1 A:HIS372 4.9 44.0 0.5
CD1 A:PHE521 4.9 45.4 1.0
C A:ARG520 4.9 49.5 1.0
CE1 A:HIS372 4.9 41.9 0.5
CB A:PHE525 4.9 60.2 1.0
O A:ARG520 4.9 52.7 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: Tue Jul 30 06:41:08 2024

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