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Chlorine in PDB 7qbr: Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide

Enzymatic activity of Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide

All present enzymatic activity of Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide, PDB code: 7qbr was solved by M.Denic, M.Chioua, D.Knez, S.Gobec, F.Nachon, J.L.Marco-Contelles, X.Brazzolotto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.70 / 2.13
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 156.219, 156.219, 128.851, 90, 90, 90
R / Rfree (%) 18 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide (pdb code 7qbr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide, PDB code: 7qbr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7qbr

Go back to Chlorine Binding Sites List in 7qbr
Chlorine binding site 1 out of 4 in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:86.8
occ:1.00
 ND1 A:HIS372 2.9 68.0 1.0
CB A:HIS372 3.5 53.9 1.0
CG A:HIS372 3.6 67.7 1.0
CD2 A:PHE371 3.7 63.6 1.0
CL A:CL612 3.9 85.1 1.0
CD1 A:PHE521 4.0 58.6 1.0
CE2 A:PHE371 4.0 61.9 1.0
CE1 A:HIS372 4.0 64.8 1.0
CA A:HIS372 4.1 53.0 1.0
CE1 A:PHE521 4.4 54.3 1.0
N A:HIS372 4.5 50.4 1.0
O A:SER368 4.6 46.7 1.0
CG A:PHE521 4.9 52.3 1.0
CD2 A:HIS372 4.9 65.3 1.0
CG A:PHE371 4.9 60.5 1.0

Chlorine binding site 2 out of 4 in 7qbr

Go back to Chlorine Binding Sites List in 7qbr
Chlorine binding site 2 out of 4 in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:92.8
occ:1.00
 N A:ARG40 3.4 68.6 1.0
CG A:ARG40 3.5 80.7 1.0
CA A:GLY39 3.8 61.8 1.0
C A:GLY39 4.1 66.6 1.0
CB A:ARG40 4.3 76.0 1.0
CA A:ARG40 4.4 66.3 1.0
CD A:ARG40 4.5 92.8 1.0
O A:LEU38 4.7 62.2 1.0
NE A:ARG40 4.8 104.2 1.0
N A:GLY39 4.9 58.3 1.0

Chlorine binding site 3 out of 4 in 7qbr

Go back to Chlorine Binding Sites List in 7qbr
Chlorine binding site 3 out of 4 in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:98.9
occ:1.00
 OH A:TYR385 2.9 72.1 1.0
CZ A:TYR385 3.8 70.4 1.0
CE2 A:TYR385 3.9 66.3 1.0
NE1 A:TRP376 3.9 79.0 1.0
CD1 A:TRP376 4.6 84.3 1.0
O A:ASP379 4.9 115.5 1.0
OD1 A:ASP379 5.0 130.2 1.0
CD A:ARG347 5.0 72.3 1.0
CB A:ASP379 5.0 112.1 1.0

Chlorine binding site 4 out of 4 in 7qbr

Go back to Chlorine Binding Sites List in 7qbr
Chlorine binding site 4 out of 4 in the Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide


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 (Z)-N-Tert-Butyl-1-(8-(3- (4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl)Propoxy)Quinolin-2-Yl)Methanimine Oxide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:85.1
occ:1.00
 CL A:CL609 3.9 86.8 1.0
ND1 A:HIS372 4.6 68.0 1.0
CE1 A:HIS372 4.7 64.8 1.0
CA A:PHE521 4.7 54.0 1.0
CB A:PHE521 4.8 52.7 1.0
CD1 A:PHE521 4.8 58.6 1.0
N A:PHE521 5.0 51.1 1.0

Reference:

M.Denic, M.Chioua, D.Knez, S.Gobec, F.Nachon, J.L.Marco-Contelles, X.Brazzolotto. Human Butyrylcholinesterase in Complex with (Z)-N-Tert-Butyl-1-(8-(3-(4-(Prop-2-Yn-1-Yl)Piperazin-1-Yl) Propoxy)Quinolin-2-Yl)Methanimine Oxide To Be Published.
Page generated: Tue Jul 30 03:10:48 2024

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