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Chlorine in PDB 6xta: Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide

Enzymatic activity of Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide

All present enzymatic activity of Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide:
3.1.1.8;

Protein crystallography data

The structure of Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide, PDB code: 6xta was solved by X.Brazzolotto, F.Nachon, A.Meden, D.Knez, S.Gobec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.22 / 2.50
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.040, 154.040, 127.970, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 26

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide (pdb code 6xta). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide, PDB code: 6xta:

Chlorine binding site 1 out of 1 in 6xta

Go back to Chlorine Binding Sites List in 6xta
Chlorine binding site 1 out of 1 in the Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Recombinant Human Butyrylcholinesterase in Complex with (2S)-N-[2-(1- Benzylazepan-4-Yl)Ethyl]-2-(Butylamino)-3-(1H-Indol-3-Yl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:1.0
occ:1.00
 OD2 A:ASP129 2.8 77.2 1.0
OD1 A:ASP129 3.0 64.3 1.0
CG A:ASP129 3.2 70.4 1.0
CD A:LYS131 3.7 66.6 1.0
CD1 A:LEU18 3.9 77.5 1.0
NE1 A:TRP98 3.9 74.8 1.0
OH A:TYR61 4.0 70.9 1.0
NZ A:LYS131 4.4 70.7 1.0
CZ2 A:TRP98 4.5 65.6 1.0
CE A:LYS131 4.6 66.6 1.0
CE2 A:TRP98 4.6 70.1 1.0
CB A:LYS131 4.6 69.6 1.0
CG A:LYS131 4.7 71.5 1.0
CB A:ASP129 4.7 63.0 1.0
CZ A:TYR61 4.9 69.5 1.0
CD1 A:LEU29 4.9 62.2 1.0
CD1 A:TRP98 5.0 73.5 1.0

Reference:

A.Meden, D.Knez, N.Malikowska-Racia, X.Brazzolotto, F.Nachon, J.Svete, K.Salat, U.Groselj, S.Gobec. Structure-Activity Relationship Study of Tryptophan-Based Butyrylcholinesterase Inhibitors. Eur.J.Med.Chem. V. 208 12766 2020.
ISSN: ISSN 0223-5234
PubMed: 32919297
DOI: 10.1016/J.EJMECH.2020.112766
Page generated: Mon Jul 29 17:21:44 2024

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