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

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