Chlorine in PDB 7qhe: Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl)Amino) Propyl)Piperidine-3-Carboxamide, PDB code: 7qhe 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) 55.07 / 2.47
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.505, 154.505, 127.52, 90, 90, 90
R / Rfree (%) 17.8 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl)Amino) Propyl)Piperidine-3-Carboxamide (pdb code 7qhe). 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-((Naphthalen-1- Yl)Carbamoyl)Benzyl)-N-(3-((1,2,3,4-Tetrahydroacridin-9-Yl)Amino) Propyl)Piperidine-3-Carboxamide, PDB code: 7qhe:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7qhe

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Chlorine binding site 1 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:Cl611

b:69.7
occ:1.00
 NE2 A:HIS372 3.4 52.7 0.5
CD2 A:HIS372 4.0 48.8 0.5
CE1 A:HIS372 4.2 52.6 0.5
CA A:PHE521 4.3 53.1 1.0
N A:PHE521 4.5 51.8 1.0
CB A:PHE521 4.5 50.0 1.0
ND1 A:HIS372 4.6 47.7 0.5
CD1 A:PHE521 4.7 49.2 1.0
CE1 A:HIS372 4.8 46.7 0.5
CB A:PHE525 4.8 61.4 1.0
C A:ARG520 4.8 53.0 1.0
O A:ARG520 4.8 50.4 1.0
CG A:HIS372 4.9 51.5 0.5

Chlorine binding site 2 out of 7 in 7qhe

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Chlorine binding site 2 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:Cl612

b:88.1
occ:1.00
 OH A:TYR385 2.8 69.3 1.0
CZ A:TYR385 3.8 63.6 1.0
CE2 A:TYR385 3.9 62.4 1.0
NE1 A:TRP376 4.1 72.1 1.0
O A:ASP379 4.7 108.1 1.0
CD1 A:TRP376 4.7 83.2 1.0
O A:HOH759 5.0 59.7 1.0
CE1 A:TYR385 5.0 62.9 1.0

Chlorine binding site 3 out of 7 in 7qhe

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Chlorine binding site 3 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:Cl613

b:70.5
occ:1.00
 OG1 A:THR512 2.9 46.0 1.0
CB A:THR512 3.6 45.6 1.0
CD A:LYS513 3.7 48.4 1.0
O A:HOH831 4.1 44.4 1.0
CG2 A:THR512 4.1 39.3 1.0
CE A:LYS513 4.5 50.9 1.0
NZ A:LYS513 4.5 52.6 1.0
CG A:LYS513 4.9 45.0 1.0
CA A:THR512 4.9 40.8 1.0

Chlorine binding site 4 out of 7 in 7qhe

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Chlorine binding site 4 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:Cl614

b:85.5
occ:1.00
 NZ A:LYS513 3.4 52.6 1.0
CE A:LYS513 3.5 50.9 1.0
NH1 A:ARG520 3.7 74.3 1.0
NE2 A:GLN498 4.1 57.1 1.0
CD A:LYS513 4.3 48.4 1.0
CG A:LYS513 4.4 45.0 1.0
OE1 A:GLN498 4.9 47.6 1.0
CD A:GLN498 4.9 53.9 1.0
CZ A:ARG520 5.0 69.1 1.0

Chlorine binding site 5 out of 7 in 7qhe

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Chlorine binding site 5 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:Cl615

b:84.5
occ:1.00
 NZ A:LYS499 2.7 48.2 1.0
CD A:LYS499 3.2 43.6 1.0
CE A:LYS499 3.3 45.5 1.0
CG2 A:ILE510 3.9 44.0 1.0
CG A:LYS499 4.6 46.3 1.0
CB A:ILE510 4.7 47.5 1.0
O A:HOH822 4.7 51.1 1.0
CB A:PRO491 4.9 41.6 1.0
CG1 A:ILE510 4.9 47.8 1.0
CG A:PRO491 5.0 48.2 1.0

Chlorine binding site 6 out of 7 in 7qhe

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Chlorine binding site 6 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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:82.8
occ:1.00
 O A:HOH826 3.4 61.2 1.0
O A:HOH788 3.5 47.8 1.0
ND2 A:ASN85 3.5 49.4 1.0
CB A:ASN85 4.3 43.4 1.0
CG A:ASN85 4.4 49.0 1.0
CB A:HIS126 4.5 47.5 1.0

Chlorine binding site 7 out of 7 in 7qhe

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Chlorine binding site 7 out of 7 in the Human Butyrylcholinesterase in Complex with (S)-1-(4-((Naphthalen-1- Yl)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-((Naphthalen-1- Yl)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
 N A:LEU286 3.5 88.7 1.0
CD2 A:LEU286 3.7 80.9 1.0
CA A:LEU286 3.9 87.4 1.0
C20 A:C4I606 4.1 69.2 1.0
C18 A:C4I606 4.1 71.8 1.0
C A:PRO285 4.6 78.3 1.0
N A:SER287 4.8 78.0 1.0
CA A:PRO285 4.8 73.3 1.0
O A:THR284 4.8 69.2 1.0
CG A:LEU286 4.8 85.0 1.0
CB A:LEU286 4.9 85.4 1.0
C21 A:C4I606 4.9 63.3 1.0
C A:LEU286 4.9 87.0 1.0

Reference:

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