Chlorine in PDB 8ai7: Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate

Enzymatic activity of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate

All present enzymatic activity of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate:
3.1.1.8;

Protein crystallography data

The structure of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate, PDB code: 8ai7 was solved by X.Brazzolotto, A.Meden, D.Knez, S.Gobec, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.34 / 2.13
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.455, 154.455, 128.28, 90, 90, 90
R / Rfree (%) 17.7 / 21.8

Other elements in 8ai7:

The structure of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate (pdb code 8ai7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate, PDB code: 8ai7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 1 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl604

b:94.8
occ:1.00
 O F:HOH822 3.7 72.6 1.0
NH2 F:ARG465 3.7 64.4 1.0
O3 E:NAG1 4.0 86.7 1.0
C3 E:NAG1 4.2 96.0 1.0
NE F:ARG465 4.3 69.0 1.0
CZ F:ARG465 4.5 71.4 1.0
N2 E:NAG1 4.6 82.0 1.0

Chlorine binding site 2 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 2 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl605

b:78.2
occ:1.00
 OG1 F:THR512 3.1 52.2 1.0
O F:HOH754 3.3 57.6 1.0
O F:HOH896 3.6 52.3 1.0
CB F:THR512 3.8 51.7 1.0
O F:HOH825 3.8 57.0 1.0
CD F:LYS513 4.1 58.0 1.0
CG2 F:THR512 4.2 50.4 1.0
CE F:LYS513 4.6 62.5 1.0
NZ F:LYS513 4.7 69.1 1.0

Chlorine binding site 3 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 3 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl606

b:96.3
occ:1.00
 O1 F:SO4603 3.7 86.8 0.7
CA F:LEU463 4.0 56.8 1.0
CD1 F:LEU463 4.1 53.5 1.0
O F:ASN504 4.1 62.3 1.0
CB F:SER466 4.2 55.7 1.0
CG2 F:ILE462 4.2 67.0 1.0
N F:LEU463 4.3 60.1 1.0
O F:ILE462 4.4 59.8 1.0
O F:HOH741 4.5 71.1 1.0
CB F:LEU463 4.5 57.6 1.0
C F:ILE462 4.5 61.5 1.0
OG F:SER466 4.5 68.7 1.0
CG2 F:THR508 4.8 77.7 1.0
CG F:LEU463 4.9 54.0 1.0

Chlorine binding site 4 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 4 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl607

b:106.3
occ:1.00
 O F:HOH875 3.4 79.2 1.0
CD F:ARG265 4.0 70.9 1.0
OD1 F:ASN266 4.1 88.7 1.0
CB F:ARG265 4.2 74.9 1.0
CA F:ARG40 4.3 70.0 1.0
CB F:ARG40 4.4 83.5 1.0
N F:ARG40 4.5 76.0 1.0
CG F:ARG265 4.7 70.9 1.0
C F:GLY39 4.8 74.5 1.0
O F:GLY39 4.9 72.1 1.0
O F:LYS262 4.9 78.0 1.0

Chlorine binding site 5 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 5 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl608

b:98.2
occ:1.00
 O F:HOH854 3.2 60.8 1.0
O F:HOH883 3.7 71.4 1.0
ND2 F:ASN85 3.9 52.8 1.0
CB F:HIS126 4.3 58.5 1.0
CB F:ASN85 4.4 53.2 1.0
O F:HOH748 4.5 62.3 1.0
CG F:ASN85 4.7 56.0 1.0
N F:HIS126 4.9 51.0 1.0

Chlorine binding site 6 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 6 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl609

b:86.6
occ:1.00
 N F:ARG515 3.1 48.1 1.0
NA F:NA611 3.2 89.0 1.0
CA F:ARG515 3.6 57.4 1.0
O F:HOH753 3.9 54.3 1.0
NH1 F:ARG515 4.2 64.9 1.0
C F:LEU514 4.2 53.0 1.0
CG F:ARG515 4.2 58.4 1.0
O F:HOH868 4.3 65.7 1.0
CD1 F:LEU514 4.3 47.7 1.0
CA F:LEU514 4.5 49.9 1.0
CB F:ARG515 4.5 52.5 1.0
O F:HOH853 4.5 66.7 1.0
O F:LYS513 4.7 48.5 1.0
CD F:ARG515 4.7 61.3 1.0
C F:ARG515 4.8 55.0 1.0
N F:ALA516 4.9 57.4 1.0
O F:HOH771 4.9 60.0 1.0

Chlorine binding site 7 out of 7 in 8ai7

Go back to Chlorine Binding Sites List in 8ai7
Chlorine binding site 7 out of 7 in the Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of Carbamoylated Human Butyrylcholinesterase Upon Reaction with 3-(((2-Cycloheptylethyl)(Methyl)Amino)Methyl)-1H-Indol-7-Yl N,N- Dimethylcarbamate within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl610

b:86.5
occ:1.00
 NA F:NA611 2.6 89.0 1.0
OH F:TYR420 3.3 53.7 1.0
NH1 F:ARG515 3.7 64.9 1.0
O F:HOH785 4.0 69.6 1.0
CD F:LYS323 4.1 58.9 1.0
NH2 F:ARG515 4.2 55.2 1.0
CE F:LYS323 4.2 62.1 1.0
CZ F:TYR420 4.3 52.7 1.0
CG F:LYS323 4.3 49.1 1.0
CE2 F:TYR420 4.3 51.5 1.0
CZ F:ARG515 4.3 68.9 1.0
O F:HOH853 4.4 66.7 1.0
O F:HOH838 4.5 68.9 1.0
NZ F:LYS323 5.0 77.9 1.0

Reference:

A.Meden, D.Knez, X.Brazzolotto, F.Modeste, A.Perdih, A.Pislar, M.Zorman, M.Zorovic, M.Denic, S.Pajk, M.Zivin, F.Nachon, S.Gobec. Pseudo-Irreversible Butyrylcholinesterase Inhibitors: Structure-Activity Relationships, Computational and Crystallographic Study of the N-Dialkyl O-Arylcarbamate Warhead. Eur.J.Med.Chem. V. 247 15048 2023.
ISSN: ISSN 0223-5234
PubMed: 36586299
DOI: 10.1016/J.EJMECH.2022.115048
Page generated: Tue Jul 30 06:37:13 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy