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Chlorine in PDB 2xmb: G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate

Enzymatic activity of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate

All present enzymatic activity of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate:
3.1.1.8;

Protein crystallography data

The structure of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate, PDB code: 2xmb was solved by F.Nachon, E.Carletti, M.Wandhammer, Y.Nicolet, L.M.Schopfer, P.Masson, O.Lockridge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.66 / 2.10
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.800, 154.800, 134.650, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20.8

Other elements in 2xmb:

The structure of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate (pdb code 2xmb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate, PDB code: 2xmb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 2xmb

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Chlorine binding site 1 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1530

b:76.9
occ:1.00
 OG1 A:THR508 3.0 57.7 1.0
N A:THR488 3.8 52.4 1.0
OG1 A:THR488 4.0 51.7 1.0
CA A:SER487 4.1 56.3 1.0
CB A:THR508 4.3 54.7 1.0
CB A:SER487 4.4 53.6 1.0
C A:SER487 4.4 55.3 1.0
O A:HOH2321 4.5 32.0 1.0
CB A:THR488 4.6 48.7 1.0
CG2 A:THR508 4.7 49.7 1.0
OG A:SER487 4.7 56.4 1.0
O A:GLN486 4.8 63.9 1.0
CA A:THR488 4.9 49.0 1.0
O A:HOH2145 4.9 30.3 1.0
N A:THR508 5.0 58.1 1.0

Chlorine binding site 2 out of 7 in 2xmb

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Chlorine binding site 2 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1531

b:78.7
occ:1.00
 NE A:ARG347 3.4 66.9 1.0
NH1 A:ARG347 3.5 67.2 1.0
NE2 A:GLN351 3.6 54.2 1.0
O A:HOH2240 3.7 42.9 1.0
CZ A:ARG347 3.9 66.0 1.0
CD A:ARG347 4.5 65.5 1.0
CD A:GLN351 4.5 56.3 1.0
OE1 A:GLN351 4.7 61.9 1.0

Chlorine binding site 3 out of 7 in 2xmb

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Chlorine binding site 3 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1532

b:81.2
occ:1.00
 OG1 A:THR512 3.6 34.9 1.0
CD A:LYS513 3.8 41.5 1.0
NZ A:LYS513 4.0 50.9 1.0
O A:HOH2343 4.1 24.2 1.0
CB A:THR512 4.4 33.0 1.0
CE A:LYS513 4.5 45.4 1.0
CG A:LYS513 4.9 34.0 1.0
CG2 A:THR512 4.9 33.2 1.0

Chlorine binding site 4 out of 7 in 2xmb

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Chlorine binding site 4 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1534

b:60.7
occ:1.00
 OH A:TYR420 3.3 26.7 1.0
O A:HOH2221 3.4 50.4 1.0
O A:HOH2348 3.5 37.6 1.0
O A:HOH2262 3.7 24.8 1.0
O A:HOH2281 3.8 36.4 1.0
NH2 A:ARG515 3.9 41.5 1.0
O A:HOH2347 3.9 29.0 1.0
NZ A:LYS323 4.2 47.6 1.0
CG A:LYS323 4.3 34.0 1.0
NH1 A:ARG515 4.3 32.4 1.0
CD A:LYS323 4.4 37.9 1.0
CZ A:TYR420 4.4 26.8 1.0
CZ A:ARG515 4.4 40.5 1.0
CE A:LYS323 4.5 43.0 1.0
CE2 A:TYR420 4.7 24.9 1.0

Chlorine binding site 5 out of 7 in 2xmb

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Chlorine binding site 5 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1535

b:60.4
occ:1.00
 O A:HOH2157 3.0 40.9 1.0
O A:HOH2348 3.3 37.6 1.0
N A:ARG515 3.5 31.7 1.0
CA A:ARG515 3.7 34.5 1.0
NH2 A:ARG515 3.7 41.5 1.0
CD A:ARG515 4.0 40.7 1.0
CG A:ARG515 4.2 36.4 1.0
O A:HOH2347 4.3 29.0 1.0
OE1 A:GLN518 4.4 41.8 1.0
CB A:ARG515 4.5 32.9 1.0
O A:HOH2350 4.6 21.8 1.0
NE2 A:GLN518 4.7 30.6 1.0
CZ A:ARG515 4.8 40.5 1.0
C A:LEU514 4.8 30.7 1.0
CD1 A:LEU514 4.8 30.5 1.0
NE A:ARG515 4.8 38.0 1.0
O A:HOH2339 4.9 18.8 1.0
C A:ARG515 4.9 32.4 1.0
CD A:GLN518 5.0 33.8 1.0

Chlorine binding site 6 out of 7 in 2xmb

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Chlorine binding site 6 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1564

b:77.8
occ:1.00
 N A:LEU236 3.4 56.0 1.0
O A:HOH2177 4.0 19.2 1.0
CA A:SER235 4.1 50.9 1.0
CB A:LEU236 4.1 63.0 1.0
O A:HOH2102 4.2 35.9 1.0
C A:SER235 4.2 52.1 1.0
CB A:SER235 4.3 54.5 1.0
CA A:LEU236 4.4 59.7 1.0
SD A:MET302 4.5 60.4 1.0
CE A:MET302 4.6 59.3 1.0
CG A:MET302 4.6 43.9 1.0

Chlorine binding site 7 out of 7 in 2xmb

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Chlorine binding site 7 out of 7 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of G117H Mutant of Human Butyrylcholinesterase in Complex with Sulfate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1565

b:82.7
occ:1.00
 O A:HOH2112 3.2 24.8 1.0
ND2 A:ASN85 3.4 32.3 1.0
O A:HOH2075 3.9 36.5 1.0
CB A:HIS126 4.2 36.0 1.0
CB A:ASN85 4.3 32.9 1.0
CG A:ASN85 4.4 30.5 1.0
N A:HIS126 4.6 30.8 1.0
O A:HOH2016 4.7 38.2 1.0
O A:HOH2071 4.9 25.0 1.0
CA A:HIS126 5.0 33.0 1.0

Reference:

F.Nachon, E.Carletti, M.Wandhammer, Y.Nicolet, L.M.Schopfer, P.Masson, O.Lockridge. X-Ray Crystallographic Snapshots of Reaction Intermediates in the G117H Mutant of Human Butyrylcholinesterase, A Nerve Agent Target Engineered Into A Catalytic Bioscavenge Biochem.J. V. 434 73 2011.
ISSN: ISSN 0264-6021
PubMed: 21091433
DOI: 10.1042/BJ20101648
Page generated: Sat Jul 20 13:58:36 2024

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