Chlorine in PDB 5dyy: 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;

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

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 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 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

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