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Chlorine in PDB 6eqq: Human Butyrylcholinesterase in Complex with Huprine 19

Enzymatic activity of Human Butyrylcholinesterase in Complex with Huprine 19

All present enzymatic activity of Human Butyrylcholinesterase in Complex with Huprine 19:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with Huprine 19, PDB code: 6eqq 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) 57.13 / 2.40
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.297, 154.297, 134.110, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 19.6

Other elements in 6eqq:

The structure of Human Butyrylcholinesterase in Complex with Huprine 19 also contains other interesting chemical elements:

Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with Huprine 19 (pdb code 6eqq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with Huprine 19, PDB code: 6eqq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6eqq

Go back to Chlorine Binding Sites List in 6eqq
Chlorine binding site 1 out of 5 in the Human Butyrylcholinesterase in Complex with Huprine 19


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 Huprine 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:58.4
occ:1.00
 CL A:H19601 0.0 58.4 1.0
C06 A:H19601 1.8 61.1 1.0
C08 A:H19601 2.8 59.2 1.0
C05 A:H19601 2.8 53.9 1.0
CE2 A:TRP231 3.4 37.1 1.0
CD2 A:TRP231 3.4 41.1 1.0
CZ A:PHE398 3.5 34.3 1.0
NE1 A:TRP231 3.7 41.7 1.0
CZ2 A:TRP231 3.7 36.7 1.0
CE2 A:PHE398 3.7 36.7 1.0
CG A:TRP231 3.8 42.1 1.0
CE3 A:TRP231 3.9 40.5 1.0
CD1 A:TRP231 3.9 44.5 1.0
OG A:SER198 4.0 47.0 1.0
CD2 A:LEU286 4.0 55.5 1.0
C04 A:H19601 4.1 53.3 1.0
C09 A:H19601 4.1 58.3 1.0
CH2 A:TRP231 4.1 39.4 1.0
CZ3 A:TRP231 4.2 36.9 1.0
CZ A:PHE329 4.2 46.2 1.0
CE2 A:PHE329 4.4 44.6 1.0
C03 A:H19601 4.6 59.9 1.0
CE1 A:PHE398 4.6 41.3 1.0
CB A:TRP231 4.7 32.0 1.0
BR A:BR611 4.9 84.1 1.0
CG A:LEU286 4.9 55.5 1.0

Chlorine binding site 2 out of 5 in 6eqq

Go back to Chlorine Binding Sites List in 6eqq
Chlorine binding site 2 out of 5 in the Human Butyrylcholinesterase in Complex with Huprine 19


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 Huprine 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:80.2
occ:1.00
 OH A:TYR420 3.4 50.1 1.0
O A:HOH845 3.5 62.7 1.0
O A:HOH786 3.7 72.2 1.0
NH2 A:ARG515 3.8 60.4 1.0
CE A:LYS323 3.8 60.2 1.0
CG A:LYS323 4.2 51.2 1.0
NH1 A:ARG515 4.2 46.4 1.0
CZ A:ARG515 4.3 55.8 1.0
CD A:LYS323 4.4 54.3 1.0
O2 A:GOL622 4.5 84.1 1.0
CZ A:TYR420 4.5 47.6 1.0
NZ A:LYS323 4.6 80.0 1.0
CE2 A:TYR420 4.8 37.6 1.0
O1 A:GOL622 4.8 95.7 1.0

Chlorine binding site 3 out of 5 in 6eqq

Go back to Chlorine Binding Sites List in 6eqq
Chlorine binding site 3 out of 5 in the Human Butyrylcholinesterase in Complex with Huprine 19


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 Huprine 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:0.2
occ:1.00
 OH A:TYR385 3.0 68.1 1.0
O A:HOH854 3.6 77.4 1.0
CE2 A:TYR385 3.6 59.9 1.0
CZ A:TYR385 3.7 61.3 1.0
NE1 A:TRP376 4.1 73.9 1.0
CD1 A:TRP376 4.9 75.1 1.0
O A:HOH879 4.9 78.4 1.0
CD2 A:TYR385 4.9 56.9 1.0

Chlorine binding site 4 out of 5 in 6eqq

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Chlorine binding site 4 out of 5 in the Human Butyrylcholinesterase in Complex with Huprine 19


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 Huprine 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:86.0
occ:1.00
 O A:HOH890 2.5 91.2 1.0
NH2 A:ARG242 3.5 62.5 1.0
N A:VAL288 3.7 44.3 1.0
NH1 A:ARG242 4.0 67.0 1.0
O A:VAL288 4.1 54.2 1.0
CA A:SER287 4.2 56.5 1.0
CZ A:ARG242 4.2 64.4 1.0
C A:SER287 4.5 49.0 1.0
C A:VAL288 4.6 52.1 1.0
CA A:VAL288 4.6 48.9 1.0
CB A:SER287 4.7 65.1 1.0
OG A:SER287 4.8 71.6 1.0
CB A:VAL288 4.8 51.9 1.0
O A:LEU286 4.9 49.1 1.0

Chlorine binding site 5 out of 5 in 6eqq

Go back to Chlorine Binding Sites List in 6eqq
Chlorine binding site 5 out of 5 in the Human Butyrylcholinesterase in Complex with Huprine 19


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 Huprine 19 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:82.6
occ:1.00
 O A:HOH841 3.6 80.4 1.0
OG1 A:THR488 3.7 84.4 1.0
OG1 A:THR508 3.7 93.8 1.0
CB A:THR508 3.7 81.3 1.0
N A:THR488 3.8 93.3 1.0
CA A:SER487 3.9 1.0 1.0
C A:SER487 4.2 98.9 1.0
CB A:SER487 4.2 0.2 1.0
O A:HOH714 4.4 62.1 1.0
CG2 A:THR488 4.4 90.5 1.0
CG2 A:THR508 4.5 68.3 1.0
CB A:THR488 4.5 86.3 1.0
CA A:THR488 4.8 83.1 1.0
OG A:SER487 4.8 0.9 1.0
N A:THR508 4.9 89.4 1.0
CA A:THR508 4.9 79.7 1.0
O A:GLN486 5.0 0.1 1.0

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 22:33:19 2024

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