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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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

Go back to Chlorine Binding Sites List in 8am1
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: Tue Jul 30 06:41:04 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy