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Chlorine in PDB 4aqd: Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase

Enzymatic activity of Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase

All present enzymatic activity of Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase, PDB code: 4aqd was solved by X.Brazzolotto, M.Wandhammer, C.Ronco, M.Trovaslet, L.Jean, O.Lockridge, P.Y.Renard, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.04 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.750, 79.260, 227.200, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 23.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase (pdb code 4aqd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase, PDB code: 4aqd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4aqd

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Chlorine binding site 1 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1545

b:90.4
occ:1.00
 NH1 A:ARG465 3.3 32.6 0.5
NH2 A:ARG465 3.3 35.1 0.5
CZ A:ARG465 3.8 35.1 0.5
CG2 A:VAL136 3.9 43.9 1.0
CD2 A:PHE21 4.1 46.6 1.0
O A:HOH2129 4.6 59.2 1.0
CG A:PHE21 4.7 54.2 1.0
CG1 A:VAL136 4.7 46.4 1.0
CB A:PHE21 4.7 58.9 1.0
CE2 A:PHE21 4.8 47.2 1.0
CB A:VAL136 4.8 49.0 1.0
O2 A:EDO1533 4.9 74.9 1.0
NE A:ARG465 4.9 28.1 0.5

Chlorine binding site 2 out of 7 in 4aqd

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Chlorine binding site 2 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1546

b:73.5
occ:1.00
 N A:TRP490 2.8 35.0 1.0
NH1 A:ARG470 3.2 37.9 1.0
O A:HOH2136 3.3 42.7 1.0
CA A:SER489 3.4 40.4 1.0
CB A:TRP490 3.6 22.7 1.0
CA A:ASN481 3.6 48.5 1.0
C A:SER489 3.6 35.3 1.0
CA A:TRP490 3.7 28.2 1.0
O A:PRO480 3.9 36.4 1.0
O A:THR488 3.9 38.8 1.0
CB A:ASN481 4.0 51.2 1.0
O A:HOH2137 4.1 56.0 1.0
CB A:SER489 4.1 39.5 1.0
C2 A:EDO1537 4.1 51.9 1.0
O A:TRP490 4.2 51.3 1.0
N A:ASN481 4.2 41.0 1.0
CZ A:ARG470 4.3 37.5 1.0
C A:PRO480 4.3 39.9 1.0
C A:TRP490 4.4 35.1 1.0
N A:SER489 4.5 33.2 1.0
NH2 A:ARG470 4.5 29.1 1.0
O1 A:EDO1537 4.5 64.9 1.0
C A:ASN481 4.6 52.2 1.0
N A:GLU482 4.6 43.9 1.0
C A:THR488 4.6 39.0 1.0
OD1 A:ASN479 4.7 56.5 1.0
O2 A:EDO1537 4.8 52.1 1.0
O A:SER489 4.8 36.6 1.0
C1 A:EDO1537 4.8 58.3 1.0
CG A:TRP490 5.0 32.9 1.0
OE1 B:GLN71 5.0 57.3 1.0

Chlorine binding site 3 out of 7 in 4aqd

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Chlorine binding site 3 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1547

b:99.7
occ:1.00
 NH1 A:ARG386 3.2 46.9 1.0
NH2 A:ARG386 3.4 45.8 1.0
OE1 A:GLU383 3.8 67.2 1.0
CZ A:ARG386 3.8 46.1 1.0
CD A:GLU383 4.8 70.9 1.0
CB A:TRP433 4.8 55.9 1.0
O A:HOH2125 4.9 60.8 1.0

Chlorine binding site 4 out of 7 in 4aqd

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Chlorine binding site 4 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1546

b:0.9
occ:1.00
 O B:VAL288 3.4 39.5 1.0
O B:TRP231 3.7 44.7 1.0
CB B:VAL288 3.9 31.6 1.0
NH1 B:ARG242 3.9 36.6 1.0
N B:VAL288 3.9 41.1 1.0
OG1 B:THR234 4.0 57.4 1.0
O B:HOH2116 4.1 67.0 1.0
CA B:TRP231 4.2 27.6 1.0
NH2 B:ARG242 4.2 48.5 1.0
C B:TRP231 4.2 34.9 1.0
C B:VAL288 4.2 41.0 1.0
CA B:VAL288 4.2 38.1 1.0
CZ B:ARG242 4.5 38.9 1.0
CG1 B:VAL288 4.7 24.4 1.0
O B:PRO230 4.7 43.8 1.0
CB B:TRP231 4.8 28.6 1.0
CG2 B:VAL288 4.8 33.0 1.0

Chlorine binding site 5 out of 7 in 4aqd

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Chlorine binding site 5 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1547

b:96.1
occ:1.00
 CE B:LYS458 3.4 62.2 1.0
NZ B:LYS458 3.5 60.9 1.0
CD1 B:ILE462 3.7 77.0 1.0
O B:HOH2099 4.2 63.0 1.0
OE2 B:GLU461 4.6 67.3 1.0
CG1 B:ILE462 4.8 68.3 1.0
NH2 B:ARG452 4.8 57.7 1.0
CD B:LYS458 4.8 53.7 1.0

Chlorine binding site 6 out of 7 in 4aqd

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Chlorine binding site 6 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1549

b:95.5
occ:1.00
 O B:ASP295 3.8 63.0 1.0
C B:ASP295 4.3 58.9 1.0
O B:VAL294 4.6 57.3 1.0
N B:GLY296 4.7 57.6 1.0
CA B:GLY296 4.7 62.3 1.0
N B:GLY158 4.8 57.5 1.0
CB B:PRO157 5.0 45.9 1.0

Chlorine binding site 7 out of 7 in 4aqd

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Chlorine binding site 7 out of 7 in the Crystal Structure of Fully Glycosylated Human Butyrylcholinesterase


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 Fully Glycosylated Human Butyrylcholinesterase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1550

b:82.6
occ:1.00
 O B:GLU255 4.0 81.6 1.0
NH2 B:ARG240 4.2 48.8 1.0
O B:ARG254 4.5 65.7 1.0
CD1 B:ILE260 4.6 39.2 1.0
CD2 B:LEU244 4.8 47.3 1.0
C B:GLU255 4.8 76.3 1.0

Reference:

X.Brazzolotto, M.Wandhammer, C.Ronco, M.Trovaslet, L.Jean, O.Lockridge, P.Y.Renard, F.Nachon. Human Butyrylcholinesterase Produced in Insect Cells: Huprine-Based Affinity Purification and Crystal Structure. Febs J. V. 279 2905 2012.
ISSN: ISSN 1742-4658
PubMed: 22726956
DOI: 10.1111/J.1742-4658.2012.08672.X
Page generated: Sun Jul 21 09:22:40 2024

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