Chlorine in PDB 7q1n: Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide

Enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide

All present enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide, PDB code: 7q1n was solved by X.Brazzolotto, D.Panek, A.Pasieka, B.Malawska, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 109.10 / 2.35
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.26, 154.26, 127.83, 90, 90, 90
R / Rfree (%) 17.6 / 22.6

Other elements in 7q1n:

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide (pdb code 7q1n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 13 binding sites of Chlorine where determined in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide, PDB code: 7q1n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 1 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:93.3
occ:1.00
 O A:HOH752 2.4 83.6 1.0
OE2 A:GLU443 3.1 68.0 1.0
CL A:CL616 3.4 101.0 1.0
OE1 A:GLU443 3.5 75.6 1.0
CD A:GLU443 3.7 70.4 1.0
CE A:MET81 3.7 65.0 1.0
CE1 A:TYR440 3.8 54.3 1.0
SD A:MET81 4.0 70.0 1.0
CD1 A:TYR440 4.1 59.5 1.0
CD A:PRO429 4.4 65.5 1.0
O A:LYS427 4.5 88.3 1.0
CE1 A:HIS77 4.9 70.6 1.0
C A:LYS427 5.0 84.6 1.0

Chlorine binding site 2 out of 13 in 7q1n

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Chlorine binding site 2 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:92.7
occ:1.00
 NA A:NA624 3.1 94.1 1.0
OH A:TYR420 3.2 66.9 1.0
NH1 A:ARG515 3.8 70.4 1.0
CD A:LYS323 4.0 73.5 1.0
CZ A:TYR420 4.1 62.2 1.0
CE2 A:TYR420 4.2 56.8 1.0
CG A:LYS323 4.3 62.1 1.0
O A:HOH821 4.4 72.5 1.0
NH2 A:ARG515 4.4 54.9 1.0
CZ A:ARG515 4.5 74.9 1.0
O A:HOH779 4.6 74.2 1.0
CE A:LYS323 4.6 74.8 1.0

Chlorine binding site 3 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 3 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:95.9
occ:1.00
 NA A:NA624 2.5 94.1 1.0
N A:ARG515 3.6 55.8 1.0
NH1 A:ARG515 3.7 70.4 1.0
CA A:ARG515 4.0 62.9 1.0
O A:HOH779 4.2 74.2 1.0
CD1 A:LEU514 4.4 50.8 1.0
O A:HOH776 4.4 55.4 1.0
CG A:ARG515 4.5 62.8 1.0
C A:LEU514 4.7 55.0 1.0
CD A:ARG515 4.7 65.0 1.0
O A:HOH821 4.7 72.5 1.0
CA A:LEU514 4.8 58.1 1.0
CB A:ARG515 4.9 58.9 1.0
CZ A:ARG515 4.9 74.9 1.0

Chlorine binding site 4 out of 13 in 7q1n

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Chlorine binding site 4 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:95.0
occ:1.00
 NE2 A:HIS372 3.6 76.7 0.4
CL A:CL620 4.0 80.5 0.5
CD2 A:HIS372 4.2 70.4 0.4
CA A:PHE521 4.4 67.7 1.0
N A:PHE521 4.6 64.5 1.0
CB A:PHE525 4.6 81.1 1.0
CB A:PHE521 4.7 61.6 1.0
CE1 A:HIS372 4.7 74.9 0.4
C A:ARG520 4.9 65.8 1.0
O A:ARG520 5.0 70.3 1.0
CD1 A:PHE521 5.0 63.4 1.0
CD2 A:HIS372 5.0 62.6 0.6

Chlorine binding site 5 out of 13 in 7q1n

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Chlorine binding site 5 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:85.2
occ:1.00
 O A:HOH731 4.4 56.9 1.0
CG2 A:ILE510 4.6 58.7 1.0
NZ A:LYS499 4.6 59.4 1.0
CD1 A:ILE510 4.7 78.7 1.0
CB A:ILE510 4.8 64.9 1.0

Chlorine binding site 6 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 6 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:114.5
occ:1.00
 O A:HOH778 3.7 59.9 1.0
NE2 A:GLN498 3.7 67.7 1.0
CE A:LYS513 4.6 64.3 1.0
NZ A:LYS513 4.6 70.1 1.0
CD A:GLN498 4.8 70.8 1.0
NE A:ARG520 4.9 82.7 1.0
OE1 A:GLN498 4.9 57.7 1.0
CD A:LYS513 5.0 61.2 1.0

Chlorine binding site 7 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 7 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl616

b:101.0
occ:1.00
 O A:HOH831 2.8 74.5 1.0
CL A:CL610 3.4 93.3 1.0
CE1 A:HIS77 3.5 70.6 1.0
O A:HOH782 3.7 93.5 1.0
CE A:MET81 4.0 65.0 1.0
ND1 A:HIS126 4.2 86.5 1.0
NE2 A:HIS77 4.3 70.9 1.0
CG1 A:VAL127 4.3 58.6 1.0
ND1 A:HIS77 4.5 70.4 1.0
CE1 A:HIS126 4.6 83.1 1.0
SD A:MET81 4.8 70.0 1.0
O A:HOH752 5.0 83.6 1.0
NZ A:LYS427 5.0 99.6 1.0

Chlorine binding site 8 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 8 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl617

b:114.8
occ:1.00
 OH A:TYR385 2.7 86.8 1.0
CZ A:TYR385 3.7 87.5 1.0
CE2 A:TYR385 3.9 78.3 1.0
CD A:ARG347 4.0 95.2 1.0
O A:HOH719 4.1 93.8 1.0
CZ2 A:TRP376 4.5 99.9 1.0
CB A:ARG347 4.6 85.3 1.0
O A:HOH812 4.8 76.8 1.0
CG A:ARG347 4.9 89.7 1.0
NH1 A:ARG347 4.9 87.7 1.0
CE1 A:TYR385 5.0 82.2 1.0
NE A:ARG347 5.0 102.4 1.0

Chlorine binding site 9 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 9 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl618

b:119.0
occ:1.00
 NH2 A:ARG386 3.3 73.6 1.0
NH1 A:ARG386 3.3 78.2 1.0
CZ A:ARG386 3.8 76.5 1.0
CG A:GLU383 4.1 99.4 1.0
OE2 A:GLU383 4.4 106.3 1.0
CD A:GLU383 4.7 107.6 1.0
CB A:ASN342 4.8 80.4 1.0
CB A:TRP433 4.8 65.7 1.0

Chlorine binding site 10 out of 13 in 7q1n

Go back to Chlorine Binding Sites List in 7q1n
Chlorine binding site 10 out of 13 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl619

b:102.1
occ:1.00
 O A:LEU88 3.8 62.8 1.0
SG A:CYS66 3.9 69.1 1.0
NE2 A:GLN270 4.0 86.4 0.5
OE1 A:GLN270 4.0 85.8 0.5
O A:HOH772 4.3 68.8 1.0
CD A:GLN270 4.3 87.0 0.5
CB A:PRO269 4.3 80.1 1.0
C A:LEU88 4.4 64.8 1.0
CG A:PRO269 4.4 76.5 1.0
CA A:SER89 4.5 62.3 1.0
N A:SER89 4.7 57.0 1.0
CB A:LEU88 4.9 60.2 1.0

Reference:

X.Brazzolotto, D.Panek, A.Pasieka, B.Malawska, F.Nachon. Crystal Structure of Human Butyrylcholinesterase in Complex with N-[(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2, 2-Diphenylacetamide To Be Published.
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