Chlorine in PDB 7qhd: Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide

Enzymatic activity of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide

All present enzymatic activity of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide, PDB code: 7qhd was solved by X.Brazzolotto, L.Jing, P.Zhan, X.Liu, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 77.26 / 2.04
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.52, 154.52, 127.505, 90, 90, 90
R / Rfree (%) 17.1 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide (pdb code 7qhd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide, PDB code: 7qhd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7qhd

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Chlorine binding site 1 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl616

b:85.8
occ:1.00
 OH A:TYR385 3.0 53.6 1.0
NE1 A:TRP376 3.7 61.5 1.0
CZ A:TYR385 3.9 49.2 1.0
CE2 A:TYR385 3.9 50.2 1.0
CD1 A:TRP376 4.5 67.2 1.0
CE2 A:TRP376 4.8 55.8 1.0
O A:ASP379 4.8 91.2 1.0

Chlorine binding site 2 out of 7 in 7qhd

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Chlorine binding site 2 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl617

b:77.7
occ:1.00
 CG A:ARG40 3.3 68.0 1.0
N A:ARG40 3.4 51.2 1.0
CA A:GLY39 3.8 49.6 1.0
NH1 A:ARG40 4.0 74.6 1.0
C A:GLY39 4.1 48.7 1.0
CB A:ARG40 4.2 60.1 1.0
CZ A:ARG40 4.3 83.3 1.0
CD A:ARG40 4.4 71.4 1.0
CA A:ARG40 4.4 49.4 1.0
NE A:ARG40 4.5 81.6 1.0
O A:LEU38 4.6 48.9 1.0
O A:HOH712 4.6 59.1 1.0
N A:GLY39 4.9 47.6 1.0
O A:HOH962 4.9 61.5 1.0

Chlorine binding site 3 out of 7 in 7qhd

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Chlorine binding site 3 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl618

b:78.3
occ:1.00
 O A:HOH834 3.3 47.0 1.0
NE2 A:HIS372 3.5 43.5 0.5
CD2 A:HIS372 4.1 40.4 0.5
CE1 A:HIS372 4.5 42.8 0.5
CA A:PHE521 4.5 39.2 1.0
CB A:PHE521 4.7 38.7 1.0
N A:PHE521 4.7 36.9 1.0
ND1 A:HIS372 4.8 42.5 0.5
CE1 A:HIS372 4.9 41.8 0.5
CD1 A:PHE521 4.9 36.5 1.0

Chlorine binding site 4 out of 7 in 7qhd

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Chlorine binding site 4 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl619

b:62.8
occ:1.00
 O A:HOH807 3.0 45.2 1.0
OG1 A:THR512 3.1 37.6 1.0
CB A:THR512 3.8 37.3 1.0
O A:HOH987 3.8 39.2 1.0
O A:HOH928 3.9 46.8 1.0
CG2 A:THR512 4.2 34.0 1.0
CD A:LYS513 4.3 41.9 1.0
O A:HOH981 4.5 48.7 1.0
CE A:LYS513 4.6 46.5 1.0
NZ A:LYS513 4.8 50.6 1.0

Chlorine binding site 5 out of 7 in 7qhd

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Chlorine binding site 5 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl620

b:86.2
occ:1.00
 NH1 A:ARG520 3.3 59.9 1.0
O A:HOH729 3.5 46.3 1.0
CE A:LYS513 4.0 46.5 1.0
NZ A:LYS513 4.0 50.6 1.0
CD A:LYS513 4.2 41.9 1.0
NE2 A:GLN498 4.2 53.4 1.0
CG A:LYS513 4.5 40.4 1.0
O A:HOH933 4.6 56.0 1.0
OE1 A:GLN498 4.6 39.5 1.0
CZ A:ARG520 4.7 58.1 1.0
CD A:GLN498 4.9 48.2 1.0

Chlorine binding site 6 out of 7 in 7qhd

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Chlorine binding site 6 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl621

b:82.0
occ:1.00
 NH2 A:ARG42 3.3 41.8 1.0
O A:LYS267 3.5 49.0 1.0
O A:HOH818 3.9 41.6 1.0
C A:LYS267 4.2 57.1 1.0
CZ A:ARG42 4.2 47.5 1.0
O A:ARG265 4.2 54.8 1.0
O A:HOH825 4.3 42.5 1.0
CD A:PRO269 4.3 48.8 1.0
CA A:ASP268 4.4 55.8 1.0
NH1 A:ARG42 4.5 47.7 1.0
N A:ASP268 4.5 56.2 1.0
OE2 A:GLU90 4.6 43.5 1.0
C A:ASN266 4.8 56.1 1.0
O A:HOH854 4.8 44.2 1.0
O A:ASN266 4.9 57.1 1.0
N A:LYS267 4.9 55.0 1.0

Chlorine binding site 7 out of 7 in 7qhd

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Chlorine binding site 7 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3- Yl)Ethyl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl) Amino)Propyl)Piperidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl622

b:72.8
occ:1.00
 OG A:SER466 3.6 38.7 0.3
O A:HOH866 3.7 47.0 1.0
O1 A:SO4614 3.8 71.5 1.0
CA A:LEU463 3.9 37.3 1.0
CB A:SER466 4.1 37.0 0.7
CB A:SER466 4.1 37.1 0.3
CG2 A:ILE462 4.1 48.1 1.0
CD1 A:LEU463 4.2 33.6 1.0
O A:ILE462 4.2 39.2 1.0
N A:LEU463 4.3 37.1 1.0
O A:ASN504 4.3 40.1 1.0
C A:ILE462 4.4 41.4 1.0
O A:HOH734 4.4 51.4 1.0
OG A:SER466 4.4 37.3 0.7
O A:HOH724 4.5 48.2 1.0
CB A:LEU463 4.5 36.4 1.0
O A:HOH719 4.6 44.3 1.0
O A:HOH736 4.6 53.5 1.0
CG2 A:THR508 4.8 58.9 1.0
C A:LEU463 5.0 37.9 1.0
O A:LEU463 5.0 34.3 1.0
CG A:LEU463 5.0 38.5 1.0

Reference:

X.Brazzolotto, L.Jing, P.Zhan, X.Liu, F.Nachon. Human Butyrylcholinesterase in Complex with (S)-1-(4-((2-(1H-Indol-3-Yl)Ethyl)Carbamoyl)Benzyl) -N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl)Amino)Propyl) Piperidine-3-Carboxamide To Be Published.
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