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 / R_free (%)*	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 Sites List in 8am2

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 Sites List in 8am2

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 Sites List in 8am2

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: Sun Jul 13 09:11:08 2025

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