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Fluorine in PDB 8cgo: Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine

Enzymatic activity of Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine

All present enzymatic activity of Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine:
3.1.1.8;

Protein crystallography data

The structure of Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine, PDB code: 8cgo was solved by X.Brazzolotto, F.Pidany, J.Korabecny, L.Cahlikova, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.69 / 2.65
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 153.388, 153.388, 126.467, 90, 90, 90
R / Rfree (%) 17.8 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine (pdb code 8cgo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine, PDB code: 8cgo:

Fluorine binding site 1 out of 1 in 8cgo

Go back to Fluorine Binding Sites List in 8cgo
Fluorine binding site 1 out of 1 in the Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Butyrylcholinesterase in Complex with N-{[2- (Benzyloxy)-3-Methoxyphenyl]Methyl}-N-[3-(2-Fluorophenyl) Propyl]Cyclobutanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F604

b:76.2
occ:1.00
 F19 A:XB8604 0.0 76.2 1.0
C18 A:XB8604 1.4 68.4 1.0
C17 A:XB8604 2.4 62.9 1.0
C13 A:XB8604 2.5 65.9 1.0
C12 A:XB8604 3.0 67.3 1.0
OH A:TYR332 3.2 62.1 1.0
C16 A:XB8604 3.7 63.8 1.0
C11 A:XB8604 3.7 66.2 1.0
C14 A:XB8604 3.7 60.3 1.0
CZ A:TYR332 3.8 62.7 1.0
CZ2 A:TRP430 3.8 56.1 1.0
CE1 A:TYR332 3.9 57.6 1.0
OD2 A:ASP70 4.1 68.2 1.0
C15 A:XB8604 4.2 68.1 1.0
CH2 A:TRP430 4.3 58.9 1.0
CD1 A:TRP82 4.3 56.5 1.0
C29 A:XB8604 4.5 64.9 1.0
C10 A:XB8604 4.5 68.1 1.0
NE1 A:TRP82 4.6 55.7 1.0
O A:GLY78 4.6 59.3 1.0
CA A:SER79 4.7 57.0 1.0
CE2 A:TRP430 4.8 58.3 1.0
C28 A:XB8604 4.8 71.6 1.0
CB A:SER79 4.9 52.6 1.0
CE2 A:TYR332 4.9 61.7 1.0

Reference:

F.Pidany, J.Kroustkova, A.Al Mamun, D.Suchankova, X.Brazzolotto, F.Nachon, F.Chantegreil, R.Dolezal, L.Pulkrabkova, L.Muckova, M.Hrabinova, V.Finger, M.Kufa, O.Soukup, D.Jun, J.Jenco, J.Kunes, L.Novakova, J.Korabecny, L.Cahlikova. Highly Selective Butyrylcholinesterase Inhibitors Related to Amaryllidaceae Alkaloids - Design, Synthesis, and Biological Evaluation. Eur.J.Med.Chem. V. 252 15301 2023.
ISSN: ISSN 0223-5234
PubMed: 36996715
DOI: 10.1016/J.EJMECH.2023.115301
Page generated: Fri Aug 2 17:13:07 2024

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