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Fluorine in PDB 4b84: Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide

Enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide

All present enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide:
3.1.1.7;

Protein crystallography data

The structure of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide, PDB code: 4b84 was solved by C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, W.Qian, F.Ekstrom, A.Linusson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.082 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.158, 112.356, 227.240, 90.00, 90.00, 90.00
R / Rfree (%) 17.64 / 23.55

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide (pdb code 4b84). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide, PDB code: 4b84:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 4b84

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Fluorine binding site 1 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1546

b:0.9
occ:1.00
 F15 A:Z5K1546 0.0 0.9 1.0
C14 A:Z5K1546 1.3 0.2 1.0
F17 A:Z5K1546 2.2 1.0 1.0
F16 A:Z5K1546 2.2 0.4 1.0
C13 A:Z5K1546 2.3 0.6 1.0
C18 A:Z5K1546 2.9 99.3 1.0
C12 A:Z5K1546 3.3 0.4 1.0
CH2 A:TRP286 3.9 57.4 1.0
O A:HOH2139 4.1 51.1 1.0
C19 A:Z5K1546 4.2 95.3 1.0
CD1 A:TYR341 4.2 33.0 1.0
CZ2 A:TRP286 4.3 44.0 1.0
CZ3 A:TRP286 4.5 50.3 1.0
CG A:TYR341 4.5 45.2 1.0
C11 A:Z5K1546 4.5 92.6 1.0
OH A:TYR124 4.6 46.5 1.0
CB A:TYR341 4.6 45.6 1.0
CE1 A:TYR341 4.8 35.2 1.0
C20 A:Z5K1546 4.9 92.2 1.0
CZ A:TYR124 4.9 52.2 1.0

Fluorine binding site 2 out of 9 in 4b84

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Fluorine binding site 2 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1546

b:0.4
occ:1.00
 F16 A:Z5K1546 0.0 0.4 1.0
C14 A:Z5K1546 1.3 0.2 1.0
F17 A:Z5K1546 2.2 1.0 1.0
F15 A:Z5K1546 2.2 0.9 1.0
C13 A:Z5K1546 2.4 0.6 1.0
C18 A:Z5K1546 2.9 99.3 1.0
C12 A:Z5K1546 3.5 0.4 1.0
O A:HOH2139 3.6 51.1 1.0
C19 A:Z5K1546 4.2 95.3 1.0
N A:PHE295 4.3 31.1 1.0
CB A:TYR341 4.4 45.6 1.0
CD2 A:PHE338 4.6 41.7 1.0
C11 A:Z5K1546 4.6 92.6 1.0
CA A:ILE294 4.7 27.5 1.0
CG A:TYR341 4.8 45.2 1.0
CH2 A:TRP286 4.8 57.4 1.0
O A:TYR341 4.9 62.2 1.0
CB A:ILE294 4.9 38.3 1.0
C20 A:Z5K1546 4.9 92.2 1.0
CZ3 A:TRP286 4.9 50.3 1.0

Fluorine binding site 3 out of 9 in 4b84

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Fluorine binding site 3 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1546

b:1.0
occ:1.00
 F17 A:Z5K1546 0.0 1.0 1.0
C14 A:Z5K1546 1.3 0.2 1.0
F16 A:Z5K1546 2.2 0.4 1.0
F15 A:Z5K1546 2.2 0.9 1.0
C13 A:Z5K1546 2.3 0.6 1.0
C12 A:Z5K1546 2.7 0.4 1.0
CH2 A:TRP286 3.2 57.4 1.0
C18 A:Z5K1546 3.6 99.3 1.0
CE1 A:PHE297 3.6 33.4 1.0
CZ3 A:TRP286 3.8 50.3 1.0
CD1 A:PHE297 3.8 29.7 1.0
CZ2 A:TRP286 4.1 44.0 1.0
C11 A:Z5K1546 4.1 92.6 1.0
CE2 A:TYR124 4.1 33.7 1.0
O A:ARG296 4.4 54.3 1.0
O A:HOH2139 4.6 51.1 1.0
CZ A:TYR124 4.6 52.2 1.0
OH A:TYR124 4.7 46.5 1.0
C19 A:Z5K1546 4.7 95.3 1.0
CD2 A:TYR124 4.8 34.1 1.0
CZ A:PHE297 4.9 27.8 1.0
C20 A:Z5K1546 4.9 92.2 1.0
CE3 A:TRP286 5.0 54.2 1.0
O01 A:Z5K1546 5.0 71.6 1.0

Fluorine binding site 4 out of 9 in 4b84

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Fluorine binding site 4 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1543

b:0.1
occ:1.00
 F15 B:Z5K1543 0.0 0.1 1.0
C14 B:Z5K1543 1.3 0.5 1.0
F17 B:Z5K1543 2.2 0.4 1.0
F16 B:Z5K1543 2.2 0.8 1.0
C13 B:Z5K1543 2.3 96.6 1.0
C18 B:Z5K1543 3.1 91.8 1.0
C12 B:Z5K1543 3.3 85.7 1.0
O B:HOH2056 3.6 71.6 1.0
OH B:TYR124 3.9 53.2 1.0
CD1 B:TYR341 4.0 53.7 1.0
CE1 B:TYR341 4.3 57.4 1.0
C19 B:Z5K1543 4.4 88.5 1.0
CG B:TYR341 4.4 56.4 1.0
C11 B:Z5K1543 4.5 81.6 1.0
O B:HOH2122 4.5 63.7 1.0
CH2 B:TRP286 4.6 73.7 1.0
CZ2 B:TRP286 4.6 67.5 1.0
CZ B:TYR124 4.7 48.7 1.0
CB B:TYR341 4.8 45.2 1.0
CZ B:TYR341 4.9 58.6 1.0
OD1 B:ASP74 4.9 72.5 1.0
C20 B:Z5K1543 4.9 79.8 1.0
CD2 B:TYR341 5.0 55.2 1.0

Fluorine binding site 5 out of 9 in 4b84

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Fluorine binding site 5 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1543

b:0.8
occ:1.00
 F16 B:Z5K1543 0.0 0.8 1.0
C14 B:Z5K1543 1.3 0.5 1.0
F17 B:Z5K1543 2.1 0.4 1.0
F15 B:Z5K1543 2.2 0.1 1.0
C13 B:Z5K1543 2.3 96.6 1.0
O B:HOH2122 2.5 63.7 1.0
C18 B:Z5K1543 2.8 91.8 1.0
C12 B:Z5K1543 3.6 85.7 1.0
O B:HOH2119 3.8 63.6 1.0
O B:HOH2056 3.9 71.6 1.0
C19 B:Z5K1543 4.1 88.5 1.0
CB B:TYR341 4.1 45.2 1.0
O B:HOH2118 4.3 66.5 1.0
CG B:TYR341 4.4 56.4 1.0
CD1 B:TYR341 4.6 53.7 1.0
C11 B:Z5K1543 4.7 81.6 1.0
CH2 B:TRP286 4.8 73.7 1.0
C20 B:Z5K1543 4.9 79.8 1.0
O B:TYR341 5.0 85.0 1.0

Fluorine binding site 6 out of 9 in 4b84

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Fluorine binding site 6 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1543

b:0.4
occ:1.00
 F17 B:Z5K1543 0.0 0.4 1.0
C14 B:Z5K1543 1.3 0.5 1.0
F16 B:Z5K1543 2.1 0.8 1.0
F15 B:Z5K1543 2.2 0.1 1.0
C13 B:Z5K1543 2.4 96.6 1.0
C12 B:Z5K1543 2.8 85.7 1.0
CH2 B:TRP286 3.2 73.7 1.0
OH B:TYR124 3.6 53.2 1.0
C18 B:Z5K1543 3.6 91.8 1.0
O B:HOH2122 3.6 63.7 1.0
CZ2 B:TRP286 3.8 67.5 1.0
CZ3 B:TRP286 3.9 74.8 1.0
CZ B:TYR124 3.9 48.7 1.0
CE2 B:TYR124 3.9 48.5 1.0
CE1 B:PHE297 3.9 50.2 1.0
C11 B:Z5K1543 4.2 81.6 1.0
CD1 B:PHE297 4.3 45.8 1.0
O B:HOH2056 4.4 71.6 1.0
C19 B:Z5K1543 4.8 88.5 1.0
O B:HOH2118 4.8 66.5 1.0
O B:HOH2119 4.8 63.6 1.0
CE1 B:TYR124 4.8 32.8 1.0
CD2 B:TYR124 4.8 42.8 1.0
CE2 B:TRP286 4.9 62.1 1.0
CE3 B:TRP286 5.0 77.1 1.0
C20 B:Z5K1543 5.0 79.8 1.0

Fluorine binding site 7 out of 9 in 4b84

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Fluorine binding site 7 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1545

b:0.4
occ:1.00
 F15 B:Z5K1545 0.0 0.4 1.0
C14 B:Z5K1545 1.3 0.2 1.0
F16 B:Z5K1545 2.1 0.3 1.0
F17 B:Z5K1545 2.2 0.9 1.0
C13 B:Z5K1545 2.3 0.8 1.0
C12 B:Z5K1545 3.0 0.8 1.0
C18 B:Z5K1545 3.4 0.1 1.0
O B:GLY79 4.0 73.7 1.0
C11 B:Z5K1545 4.3 0.5 1.0
OE1 B:GLU81 4.5 82.4 1.0
N B:GLU81 4.5 52.2 1.0
C19 B:Z5K1545 4.6 0.1 1.0
C B:GLY79 4.6 71.6 1.0
CA B:GLU81 4.7 67.0 1.0
CB B:GLU81 4.8 71.2 1.0
C20 B:Z5K1545 4.9 0.1 1.0

Fluorine binding site 8 out of 9 in 4b84

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Fluorine binding site 8 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1545

b:0.3
occ:1.00
 F16 B:Z5K1545 0.0 0.3 1.0
C14 B:Z5K1545 1.3 0.2 1.0
F15 B:Z5K1545 2.1 0.4 1.0
F17 B:Z5K1545 2.2 0.9 1.0
C13 B:Z5K1545 2.3 0.8 1.0
C12 B:Z5K1545 2.8 0.8 1.0
CG B:GLU84 3.0 62.8 1.0
CB B:GLU84 3.3 50.4 1.0
O B:GLY79 3.5 73.7 1.0
C18 B:Z5K1545 3.5 0.1 1.0
C B:GLY79 3.5 71.6 1.0
N B:GLU81 3.7 52.2 1.0
C B:PHE80 3.8 57.0 1.0
N B:PHE80 3.9 58.6 1.0
CA B:GLU81 3.9 67.0 1.0
CD B:GLU84 4.0 72.8 1.0
CA B:GLY79 4.0 67.1 1.0
O B:PHE80 4.1 64.6 1.0
C11 B:Z5K1545 4.1 0.5 1.0
CA B:PHE80 4.2 56.5 1.0
OE2 B:GLU84 4.4 83.1 1.0
OE1 B:GLU81 4.5 82.4 1.0
CB B:GLU81 4.7 71.2 1.0
C19 B:Z5K1545 4.7 0.1 1.0
CA B:GLU84 4.8 46.4 1.0
OE1 B:GLU84 4.8 70.2 1.0
C20 B:Z5K1545 4.9 0.1 1.0
N B:GLY79 4.9 66.4 1.0
O B:HOH2045 5.0 59.3 1.0

Fluorine binding site 9 out of 9 in 4b84

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Fluorine binding site 9 out of 9 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Mus Musculus Acetylcholinesterase in Complex with N-(2-Diethylamino- Ethyl)-3-Trifluoromethyl-Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1545

b:0.9
occ:1.00
 F17 B:Z5K1545 0.0 0.9 1.0
C14 B:Z5K1545 1.3 0.2 1.0
F16 B:Z5K1545 2.2 0.3 1.0
F15 B:Z5K1545 2.2 0.4 1.0
C13 B:Z5K1545 2.3 0.8 1.0
C18 B:Z5K1545 2.8 0.1 1.0
C12 B:Z5K1545 3.6 0.8 1.0
O B:GLY79 3.7 73.7 1.0
CA B:GLY79 3.8 67.1 1.0
C B:GLY79 3.9 71.6 1.0
O B:HOH2045 4.1 59.3 1.0
C19 B:Z5K1545 4.2 0.1 1.0
CG B:GLU84 4.5 62.8 1.0
C11 B:Z5K1545 4.8 0.5 1.0
N B:PHE80 4.8 58.6 1.0
OE2 B:GLU84 4.9 83.1 1.0
CD B:GLU84 4.9 72.8 1.0
N B:GLY79 5.0 66.4 1.0
CB B:GLU84 5.0 50.4 1.0
C20 B:Z5K1545 5.0 0.1 1.0

Reference:

C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, C.Engdahl, W.Qian, F.J.Ekstrom, A.Linusson. Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J.Med.Chem. V. 56 7615 2013.
ISSN: ISSN 0022-2623
PubMed: 23984975
DOI: 10.1021/JM400990P
Page generated: Thu Aug 1 00:09:28 2024

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