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Chlorine in PDB 6eqp: Human Butyrylcholinesterase in Complex with Ethopropazine

Enzymatic activity of Human Butyrylcholinesterase in Complex with Ethopropazine

All present enzymatic activity of Human Butyrylcholinesterase in Complex with Ethopropazine:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with Ethopropazine, PDB code: 6eqp was solved by F.Nachon, X.Brazzolotto, M.Wandhammer, M.Trovaslet-Leroy, T.L.Rosenberry, I.R.Macdonald, S.Darvesh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.88 / 2.35
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 155.230, 155.230, 135.300, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23.7

Other elements in 6eqp:

The structure of Human Butyrylcholinesterase in Complex with Ethopropazine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with Ethopropazine (pdb code 6eqp). 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 Ethopropazine, PDB code: 6eqp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6eqp

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Chlorine binding site 1 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:85.0
occ:1.00
 O A:HOH899 3.2 61.3 1.0
N A:VAL288 3.5 50.3 1.0
CA A:SER287 3.8 54.9 1.0
NH2 A:ARG242 3.9 60.1 1.0
NH1 A:ARG242 3.9 58.2 1.0
OG A:SER287 3.9 63.4 1.0
O A:VAL288 3.9 51.2 1.0
CB A:SER287 4.2 58.8 1.0
C A:SER287 4.2 53.3 1.0
CZ A:ARG242 4.3 59.5 1.0
C A:VAL288 4.4 50.4 1.0
CA A:VAL288 4.5 48.4 1.0
CB A:VAL288 4.9 45.9 1.0
O A:LEU286 4.9 48.6 1.0
N A:SER287 5.0 53.6 1.0

Chlorine binding site 2 out of 7 in 6eqp

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Chlorine binding site 2 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:84.4
occ:1.00
 NH2 A:ARG347 3.2 82.0 1.0
O A:HOH783 3.7 54.6 1.0
NE A:ARG347 3.8 79.4 1.0
NE2 A:GLN351 3.9 68.3 1.0
CZ A:ARG347 3.9 79.4 1.0
O A:HOH915 4.6 73.5 1.0
OE1 A:GLN351 4.7 73.4 1.0
CD A:GLN351 4.7 67.9 1.0

Chlorine binding site 3 out of 7 in 6eqp

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Chlorine binding site 3 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:85.7
occ:1.00
 OH A:TYR420 3.2 47.0 1.0
NH2 A:ARG515 3.5 38.1 0.5
O A:HOH852 3.6 59.8 1.0
O A:HOH824 4.1 73.4 1.0
NH2 A:ARG515 4.1 40.8 0.5
CD A:LYS323 4.1 53.8 1.0
NZ A:LYS323 4.2 62.8 1.0
NH1 A:ARG515 4.3 34.8 0.5
CZ A:ARG515 4.3 37.7 0.5
CZ A:TYR420 4.3 44.6 1.0
CG A:LYS323 4.4 48.2 1.0
CE A:LYS323 4.4 58.7 1.0
CE2 A:TYR420 4.5 43.6 1.0
NE A:ARG515 5.0 39.2 0.5

Chlorine binding site 4 out of 7 in 6eqp

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Chlorine binding site 4 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl616

b:79.4
occ:1.00
 O A:HOH731 3.3 53.7 1.0
NE2 A:GLN316 3.4 44.9 1.0
N A:ASN415 3.8 45.1 1.0
CG A:ASN415 3.9 45.9 1.0
CB A:ASN415 4.0 46.4 1.0
OD1 A:ASN415 4.2 46.2 1.0
O A:HOH920 4.2 76.8 1.0
ND2 A:ASN415 4.3 46.5 1.0
CG A:GLN316 4.3 40.7 1.0
CD A:GLN316 4.3 42.4 1.0
O A:GLY413 4.5 57.8 1.0
CA A:ASN414 4.5 50.8 1.0
CA A:ASN415 4.5 45.1 1.0
C A:ASN414 4.6 46.6 1.0

Chlorine binding site 5 out of 7 in 6eqp

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Chlorine binding site 5 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl617

b:72.7
occ:1.00
 OG1 A:THR218 3.6 43.8 1.0
O A:PHE217 3.6 34.8 1.0
C A:PHE217 4.0 36.6 1.0
O A:SER215 4.3 47.5 1.0
O A:PRO189 4.3 46.2 1.0
O A:LYS190 4.3 46.1 1.0
CA A:LYS190 4.4 49.9 1.0
N A:THR218 4.4 38.3 1.0
N A:PHE217 4.5 37.8 1.0
CA A:THR218 4.5 39.4 1.0
CB A:THR218 4.5 41.2 1.0
C A:LYS190 4.6 46.3 1.0
CA A:PHE217 4.6 36.7 1.0
C A:SER215 4.7 47.8 1.0
CG2 A:THR218 5.0 38.6 1.0

Chlorine binding site 6 out of 7 in 6eqp

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Chlorine binding site 6 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl618

b:79.8
occ:1.00
 N A:THR512 3.7 49.4 1.0
OG1 A:THR512 3.7 51.3 1.0
CB A:MET511 3.8 57.2 1.0
CA A:MET511 3.8 53.1 1.0
CG A:MET511 4.0 63.7 1.0
C A:MET511 4.3 49.0 1.0
SD A:MET511 4.4 69.2 1.0
O A:THR512 4.5 45.1 1.0
CA A:THR512 4.7 48.0 1.0
CB A:THR512 4.7 48.9 1.0
O A:HOH786 4.7 53.2 1.0
O A:ILE510 4.8 58.4 1.0

Chlorine binding site 7 out of 7 in 6eqp

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Chlorine binding site 7 out of 7 in the Human Butyrylcholinesterase in Complex with Ethopropazine


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 Ethopropazine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl619

b:83.1
occ:1.00
 N A:ARG515 3.6 42.5 1.0
O A:HOH896 3.8 76.6 1.0
CA A:ARG515 3.9 41.8 0.5
CA A:ARG515 3.9 41.8 0.5
NH2 A:ARG515 4.0 38.1 0.5
CG A:ARG515 4.1 38.8 0.5
CG A:ARG515 4.2 38.7 0.5
NE A:ARG515 4.2 39.2 0.5
CD A:ARG515 4.3 39.8 0.5
CB A:ARG515 4.6 40.1 0.5
CB A:ARG515 4.6 40.1 0.5
CD A:ARG515 4.7 39.3 0.5
CD1 A:LEU514 4.7 36.2 1.0
O A:HOH786 4.8 53.2 1.0
C A:LEU514 4.8 42.6 1.0
CZ A:ARG515 4.9 39.8 0.5
NE2 A:GLN518 4.9 49.9 1.0
NH2 A:ARG515 5.0 40.8 0.5

Reference:

T.L.Rosenberry, X.Brazzolotto, I.R.Macdonald, M.Wandhammer, M.Trovaslet-Leroy, S.Darvesh, F.Nachon. Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 29186056
DOI: 10.3390/MOLECULES22122098
Page generated: Sat Jul 27 22:33:17 2024

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