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Chlorine in PDB 4xii: X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide

Enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide

All present enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide:
3.1.1.8;

Protein crystallography data

The structure of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide, PDB code: 4xii was solved by D.Knez, B.Boris, N.Coquelle, I.Sosic, R.Sink, X.Brazzolotto, J.Mravljak, J.P.Colletier, S.Gobec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.19 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 77.040, 79.760, 230.860, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide (pdb code 4xii). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide, PDB code: 4xii:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4xii

Go back to Chlorine Binding Sites List in 4xii
Chlorine binding site 1 out of 4 in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1018

b:99.5
occ:1.00
 CD2 A:PHE21 3.9 73.4 1.0
NH1 A:ARG465 4.0 84.7 1.0
NH2 A:ARG465 4.1 86.9 1.0
CB A:PHE21 4.2 69.7 1.0
CG2 A:VAL136 4.3 61.5 1.0
CG A:PHE21 4.4 75.3 1.0
CZ A:ARG465 4.6 91.2 1.0
CE2 A:PHE21 4.8 71.0 1.0
NH1 A:ARG135 4.8 75.0 1.0
CB A:VAL136 5.0 66.7 1.0
CG1 A:VAL136 5.0 48.6 1.0

Chlorine binding site 2 out of 4 in 4xii

Go back to Chlorine Binding Sites List in 4xii
Chlorine binding site 2 out of 4 in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1019

b:81.0
occ:1.00
 O A:HOH1117 3.0 64.3 1.0
N A:TRP490 3.2 70.1 1.0
CA A:ASN481 3.4 70.3 1.0
NH1 A:ARG470 3.4 61.1 1.0
O A:THR488 3.6 73.1 1.0
CB A:ASN481 3.7 72.6 1.0
CB A:TRP490 3.9 56.6 1.0
CA A:SER489 3.9 68.8 1.0
C A:SER489 4.0 67.2 1.0
O A:PRO480 4.0 63.4 1.0
CA A:TRP490 4.1 53.1 1.0
N A:ASN481 4.1 60.5 1.0
N A:GLU482 4.3 75.0 1.0
C A:PRO480 4.4 58.3 1.0
C A:ASN481 4.4 72.7 1.0
O A:TRP490 4.4 59.9 1.0
C A:THR488 4.5 68.5 1.0
CZ A:ARG470 4.5 63.0 1.0
NE2 B:GLN71 4.7 68.1 1.0
N A:SER489 4.7 67.4 1.0
NH2 A:ARG470 4.7 64.0 1.0
C A:TRP490 4.7 59.5 1.0
OE1 B:GLN71 4.8 76.0 1.0
OG A:SER489 4.9 66.5 1.0
CB A:SER489 4.9 68.5 1.0
OG A:SER487 4.9 89.7 1.0

Chlorine binding site 3 out of 4 in 4xii

Go back to Chlorine Binding Sites List in 4xii
Chlorine binding site 3 out of 4 in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1020

b:0.3
occ:1.00
 O A:HOH1135 2.8 62.0 1.0
NH2 A:ARG386 3.2 76.0 1.0
NH1 A:ARG386 3.5 76.8 1.0
CZ A:ARG386 3.8 79.8 1.0
CG A:GLU383 4.1 93.0 1.0
OE2 A:GLU383 4.1 94.9 1.0
O2 A:EDO1021 4.2 89.3 1.0
CB A:TRP433 4.5 74.6 1.0
CD A:GLU383 4.5 95.6 1.0
C2 A:EDO1021 4.7 92.0 1.0
CA A:TRP433 4.8 71.7 1.0
CB A:GLU383 5.0 90.6 1.0

Chlorine binding site 4 out of 4 in 4xii

Go back to Chlorine Binding Sites List in 4xii
Chlorine binding site 4 out of 4 in the X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Human Butyrylcholinesterase in Complex with N-((1- (2,3-Dihydro-1H-Inden-2-Yl)Piperidin-3-Yl)Methyl)-8-Hydroxy-N-(2- Methoxyethyl)-5-Nitroquinoline-7-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1011

b:76.9
occ:1.00
 NH2 B:ARG242 3.3 71.7 1.0
NH1 B:ARG242 3.6 72.6 1.0
O B:VAL288 3.8 64.6 1.0
CZ B:ARG242 3.8 73.9 1.0
OG1 B:THR234 4.0 74.1 1.0
CG2 B:THR234 4.4 75.2 1.0
N B:VAL288 4.6 59.2 1.0
O B:TRP231 4.6 59.3 1.0
CB B:THR234 4.6 66.2 1.0
CB B:VAL288 4.7 54.5 1.0
C B:VAL288 4.7 56.4 1.0
O B:VAL233 4.8 68.5 1.0
CA B:THR234 4.8 66.8 1.0
CA B:VAL288 4.9 52.5 1.0

Reference:

D.Knez, B.Brus, N.Coquelle, I.Sosic, R.Sink, X.Brazzolotto, J.Mravljak, J.P.Colletier, S.Gobec. Structure-Based Development of Nitroxoline Derivatives As Potential Multifunctional Anti-Alzheimer Agents. Bioorg.Med.Chem. V. 23 4442 2015.
ISSN: ESSN 1464-3391
PubMed: 26116179
DOI: 10.1016/J.BMC.2015.06.010
Page generated: Fri Jul 26 03:28:50 2024

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