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Chlorine in PDB 6emi: Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.

Enzymatic activity of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.

All present enzymatic activity of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria., PDB code: 6emi was solved by X.Brazzolotto, A.Igert, V.Guillon, G.Santoni, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.02 / 2.48
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 159.840, 75.170, 122.070, 90.00, 93.37, 90.00
R / Rfree (%) 22.2 / 25.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. (pdb code 6emi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria., PDB code: 6emi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6emi

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Chlorine binding site 1 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:67.5
occ:1.00
 O A:HOH740 2.6 59.5 1.0
NH1 A:ARG465 3.9 32.7 1.0
NH2 A:ARG465 3.9 45.0 1.0
CG2 A:VAL136 4.2 34.8 1.0
CZ A:ARG465 4.4 42.9 1.0
CG1 A:VAL136 4.5 34.6 1.0
NH1 A:ARG135 4.6 41.0 1.0
CB A:VAL136 4.7 36.2 1.0
CA A:VAL136 4.8 34.8 1.0
CZ A:ARG135 4.8 45.2 1.0
NH2 A:ARG135 4.9 49.6 1.0

Chlorine binding site 2 out of 7 in 6emi

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Chlorine binding site 2 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:74.9
occ:1.00
 NH1 A:ARG138 2.7 52.4 1.0
NE A:ARG138 3.1 49.7 1.0
CZ A:ARG138 3.3 53.1 1.0
CB A:PRO104 4.2 41.6 1.0
CD A:ARG138 4.4 38.4 1.0
O A:PRO102 4.5 49.4 1.0
CB A:ARG138 4.5 36.7 1.0
NH2 A:ARG138 4.6 45.5 1.0
CG A:ARG138 4.7 42.7 1.0
CA A:PRO104 4.7 41.2 1.0

Chlorine binding site 3 out of 7 in 6emi

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Chlorine binding site 3 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:67.5
occ:1.00
 CG A:MET302 3.8 38.1 1.0
CG2 A:VAL294 3.8 37.3 1.0
OD1 A:ASP301 3.9 54.6 1.0
O A:HOH829 4.1 39.3 1.0
CG1 A:VAL294 4.2 29.7 1.0
CB A:VAL294 4.2 35.0 1.0
CD A:PRO236 4.3 30.0 1.0
N A:MET302 4.5 39.2 1.0
SD A:MET302 4.5 39.6 1.0
CG A:PRO236 4.7 38.8 1.0
CB A:MET302 4.9 33.8 1.0
CA A:ASP301 4.9 36.5 1.0

Chlorine binding site 4 out of 7 in 6emi

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Chlorine binding site 4 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:66.8
occ:1.00
 O A:GLY30 3.4 41.6 1.0
O A:LYS60 3.5 46.9 1.0
NE1 A:TRP56 3.7 42.2 1.0
O A:LEU29 3.8 41.8 1.0
CA A:GLY30 3.8 36.3 1.0
C2 A:PGE614 3.9 58.1 1.0
O A:ASN57 4.0 50.4 1.0
C A:GLY30 4.0 34.3 1.0
CB A:LYS60 4.2 57.6 1.0
CZ2 A:TRP56 4.2 44.7 1.0
CE2 A:TRP56 4.3 42.7 1.0
C A:LYS60 4.3 44.9 1.0
C1 A:PGE614 4.3 60.6 1.0
C A:LEU29 4.6 35.2 1.0
CA A:LYS60 4.6 44.6 1.0
N A:LYS60 4.6 45.7 1.0
C4 A:PGE614 4.7 64.5 1.0
C3 A:PGE614 4.7 58.1 1.0
N A:GLY30 4.7 36.7 1.0
CB A:ALA62 4.8 38.2 1.0
CA A:ALA58 4.8 40.8 1.0
CA A:ALA62 4.8 41.6 1.0
CD1 A:TRP56 4.9 38.2 1.0
O2 A:PGE614 4.9 67.4 1.0
N A:ALA62 5.0 42.4 1.0

Chlorine binding site 5 out of 7 in 6emi

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Chlorine binding site 5 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:77.6
occ:1.00
 NH1 A:ARG254 3.0 57.2 1.0
O A:GLY251 3.9 54.1 1.0
CZ A:ARG254 4.3 57.0 1.0
SG A:CYS263 4.5 77.5 1.0
NH2 A:ARG254 4.8 58.8 1.0
C A:GLY251 4.9 54.5 1.0

Chlorine binding site 6 out of 7 in 6emi

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Chlorine binding site 6 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl618

b:86.2
occ:1.00
 OD1 B:ASP387 3.3 64.7 1.0
O4 B:PGE621 3.9 75.0 1.0
NH1 B:ARG381 4.1 63.2 1.0
NH2 B:ARG381 4.1 69.2 1.0
CZ B:ARG381 4.2 69.2 1.0
CG B:ASP387 4.5 59.3 1.0
O2 B:EDO605 4.6 60.5 1.0
NE B:ARG381 4.8 64.3 1.0
C6 B:PGE621 5.0 71.1 1.0

Chlorine binding site 7 out of 7 in 6emi

Go back to Chlorine Binding Sites List in 6emi
Chlorine binding site 7 out of 7 in the Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of A Variant of Human Butyrylcholinesterase Expressed in Bacteria. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl619

b:64.1
occ:1.00
 O B:HOH874 2.6 52.1 1.0
ND2 B:ASN106 3.6 47.2 1.0
CG B:ASN106 4.3 45.0 1.0
OD1 B:ASP188 4.3 28.1 1.0
OD2 B:ASP188 4.4 32.4 1.0
CG B:ASP188 4.6 39.3 1.0
O B:HOH884 4.6 33.0 1.0
OD1 B:ASN106 4.6 49.9 1.0

Reference:

X.Brazzolotto, A.Igert, V.Guillon, G.Santoni, F.Nachon. Bacterial Expression of Human Butyrylcholinesterase As A Tool For Nerve Agent Bioscavengers Development. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 29077024
DOI: 10.3390/MOLECULES22111828
Page generated: Sat Jul 12 13:28:43 2025

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