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Chlorine in PDB 5dyy: Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide

Enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide

All present enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide, PDB code: 5dyy was solved by N.Coquelle, B.Brus, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.21 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.970, 80.190, 232.910, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide (pdb code 5dyy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide, PDB code: 5dyy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5dyy

Go back to Chlorine Binding Sites List in 5dyy
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:49.0
occ:1.00
O A:HOH705 3.6 41.0 1.0
OE1 A:GLU197 3.7 32.2 1.0
N A:GLY116 3.8 35.4 1.0
C A:GLY115 4.0 34.0 1.0
CA A:GLY116 4.1 31.9 1.0
O A:HOH734 4.3 30.6 1.0
O A:GLY115 4.3 29.6 1.0
CB A:SER198 4.4 32.4 1.0
OE2 A:GLU197 4.5 31.6 1.0
CD A:GLU197 4.5 31.0 1.0
CA A:GLY115 4.5 28.6 1.0
OG A:SER198 4.5 37.5 1.0
C10 A:5HH605 4.7 50.0 1.0
CE3 A:TRP82 4.7 34.7 1.0
NE2 A:HIS438 4.8 42.3 1.0
CZ3 A:TRP82 4.8 36.1 1.0
CD2 A:HIS438 4.9 40.0 1.0

Chlorine binding site 2 out of 2 in 5dyy

Go back to Chlorine Binding Sites List in 5dyy
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)Naphthalene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:50.0
occ:1.00
OE1 B:GLU197 3.5 31.4 1.0
O B:HOH713 3.9 26.8 1.0
N B:GLY116 3.9 31.9 1.0
C B:GLY115 4.2 31.4 1.0
CA B:GLY116 4.3 25.8 1.0
CD B:GLU197 4.4 29.8 1.0
C10 B:5HH605 4.4 45.4 1.0
O B:HOH761 4.4 30.1 1.0
OE2 B:GLU197 4.5 28.4 1.0
CB B:SER198 4.5 25.4 1.0
CZ3 B:TRP82 4.6 31.7 1.0
NE2 B:HIS438 4.6 26.9 1.0
CE3 B:TRP82 4.6 31.5 1.0
O B:GLY115 4.6 29.2 1.0
CD2 B:HIS438 4.7 25.0 1.0
CA B:GLY115 4.7 29.6 1.0
OG B:SER198 4.7 27.2 1.0
CH2 B:TRP82 5.0 31.8 1.0

Reference:

U.Kosak, B.Brus, D.Knez, R.Sink, S.Zakelj, J.Trontelj, A.Pislar, J.Slenc, M.Gobec, M.Zivin, L.Tratnjek, M.Perse, K.Saat, A.Podkowa, B.Filipek, F.Nachon, X.Brazzolotto, A.Wieckowska, B.Malawska, J.Stojan, I.M.Rascan, J.Kos, N.Coquelle, J.P.Colletier, S.Gobec. Development of An in-Vivo Active Reversible Butyrylcholinesterase Inhibitor. Sci Rep V. 6 39495 2016.
ISSN: ESSN 2045-2322
PubMed: 28000737
DOI: 10.1038/SREP39495
Page generated: Sat Jul 12 01:28:18 2025

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