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

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

All present enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)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)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide, PDB code: 5dyw 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) 46.02 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.214, 78.863, 226.650, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 21.7

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)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide (pdb code 5dyw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide, PDB code: 5dyw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5dyw

Go back to Chlorine Binding Sites List in 5dyw
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)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)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:75.7
occ:1.00
 NH2 A:ARG386 3.1 51.0 1.0
NH1 A:ARG386 3.2 51.6 1.0
CZ A:ARG386 3.6 51.3 1.0
O2 A:EDO610 3.7 63.9 1.0
OE1 A:GLU383 4.4 60.7 1.0
CB A:TRP433 4.6 47.5 1.0
CG A:GLU383 4.8 57.8 1.0
CA A:TRP433 4.8 47.5 1.0
NE A:ARG386 4.9 49.7 1.0
C2 A:EDO610 5.0 56.4 1.0

Chlorine binding site 2 out of 4 in 5dyw

Go back to Chlorine Binding Sites List in 5dyw
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)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)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:47.2
occ:1.00
 OE1 A:GLU197 3.5 30.4 1.0
N A:GLY116 4.2 33.4 1.0
O A:HOH723 4.4 32.4 1.0
CD A:GLU197 4.4 32.3 1.0
C A:GLY115 4.4 33.8 1.0
CB A:SER198 4.4 30.5 1.0
OE2 A:GLU197 4.5 32.2 1.0
O A:HOH805 4.5 28.6 1.0
CE3 A:TRP82 4.5 37.8 1.0
CA A:GLY116 4.5 35.2 1.0
CZ3 A:TRP82 4.5 37.3 1.0
C14 A:5HF601 4.5 48.7 1.0
CD2 A:HIS438 4.6 33.9 1.0
O A:GLY115 4.6 32.0 1.0
NE2 A:HIS438 4.7 33.7 1.0
OG A:SER198 4.7 31.8 1.0
OH A:TYR128 4.8 32.3 1.0
CD2 A:TRP82 4.9 38.6 1.0
CA A:GLY115 4.9 32.0 1.0
CH2 A:TRP82 4.9 37.0 1.0
C12 A:5HF601 5.0 58.7 1.0

Chlorine binding site 3 out of 4 in 5dyw

Go back to Chlorine Binding Sites List in 5dyw
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl610

b:69.5
occ:1.00
 O B:VAL288 3.4 39.7 1.0
NH1 B:ARG242 3.6 41.5 1.0
NH2 B:ARG242 3.7 43.5 1.0
O B:TRP231 4.0 38.3 1.0
O3 B:GOL605 4.1 55.8 1.0
CZ B:ARG242 4.1 42.1 1.0
CB B:VAL288 4.2 37.8 1.0
N B:VAL288 4.2 40.7 1.0
C B:VAL288 4.3 38.6 1.0
OG1 B:THR234 4.3 53.6 1.0
C3 B:GOL605 4.4 47.3 1.0
CA B:VAL288 4.5 38.7 1.0
C B:TRP231 4.6 37.2 1.0
CA B:TRP231 4.7 35.6 1.0
CG2 B:THR234 4.7 45.7 1.0
O B:VAL233 4.8 42.3 1.0
O B:PRO230 4.8 37.3 1.0
CB B:THR234 5.0 46.2 1.0

Chlorine binding site 4 out of 4 in 5dyw

Go back to Chlorine Binding Sites List in 5dyw
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- ((1-Benzylpiperidin-3-Yl)Methyl)-N-(2-Methoxyethyl)Naphthalene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl611

b:46.1
occ:1.00
 OE1 B:GLU197 3.4 35.0 1.0
N B:GLY116 3.9 33.5 1.0
O B:HOH709 3.9 35.8 1.0
O B:HOH765 4.3 32.0 1.0
CB B:SER198 4.3 35.2 1.0
CD B:GLU197 4.3 35.7 1.0
OE2 B:GLU197 4.3 36.8 1.0
C B:GLY115 4.3 35.5 1.0
CA B:GLY116 4.3 31.9 1.0
NE2 B:HIS438 4.4 34.7 1.0
OG B:SER198 4.5 34.6 1.0
CD2 B:HIS438 4.6 37.3 1.0
CA B:GLY115 4.7 33.7 1.0
C14 B:5HF601 4.7 47.0 1.0
CE3 B:TRP82 4.8 36.5 1.0
CZ3 B:TRP82 4.9 36.2 1.0
C12 B:5HF601 5.0 58.7 1.0
O B:GLY115 5.0 34.0 1.0
OH B:TYR128 5.0 34.0 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: Fri Jul 26 07:00:56 2024

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