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Chlorine in PDB 2xmd: G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate

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

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

Protein crystallography data

The structure of G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate, PDB code: 2xmd 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) 28.15 / 2.30
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.880, 154.880, 127.530, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 21.4

Other elements in 2xmd:

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

Bromine (Br) 1 atom
Calcium (Ca) 1 atom
Sodium (Na) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 2xmd

Go back to Chlorine Binding Sites List in 2xmd
Chlorine binding site 1 out of 4 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate


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 Echothiophate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1532

b:64.1
occ:1.00
 NE A:ARG347 3.8 57.0 1.0
NE2 A:GLN351 4.0 52.7 1.0
NH1 A:ARG347 4.0 51.4 1.0
CZ A:ARG347 4.4 53.0 1.0
OE1 A:GLN351 4.7 53.7 1.0
CD A:GLN351 4.7 51.3 1.0
CD A:ARG347 4.8 57.5 1.0

Chlorine binding site 2 out of 4 in 2xmd

Go back to Chlorine Binding Sites List in 2xmd
Chlorine binding site 2 out of 4 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate


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 Echothiophate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1533

b:37.9
occ:1.00
 OG1 A:THR523 2.8 39.8 1.0
O A:HOH2194 2.9 14.1 1.0
N A:PRO401 3.5 25.6 1.0
C A:CYS400 3.6 25.6 1.0
CA A:PRO401 3.8 25.8 1.0
O A:CYS400 3.8 23.9 1.0
CB A:CYS400 3.8 26.2 1.0
CD A:PRO401 3.9 25.1 1.0
CB A:THR523 4.0 41.5 1.0
CG A:PRO401 4.0 26.9 1.0
CA A:THR523 4.1 41.9 1.0
O A:HOH2274 4.2 22.1 1.0
O A:HOH2198 4.3 22.3 1.0
CA A:CYS400 4.3 26.3 1.0
O A:HOH2122 4.4 32.5 1.0
N A:THR523 4.4 40.4 1.0
CB A:PRO401 4.4 25.2 1.0
C A:TRP522 4.6 38.6 1.0
CG2 A:THR523 4.6 43.9 1.0
CB A:TRP522 4.6 32.8 1.0
O A:TRP522 4.6 39.0 1.0
CB A:GLU404 4.7 29.0 1.0

Chlorine binding site 3 out of 4 in 2xmd

Go back to Chlorine Binding Sites List in 2xmd
Chlorine binding site 3 out of 4 in the G117H Mutant of Human Butyrylcholinesterase in Complex with Echothiophate


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 Echothiophate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1534

b:62.9
occ:1.00
 O A:HOH2272 2.9 36.5 1.0
OH A:TYR420 3.4 33.5 1.0
NH2 A:ARG515 4.0 40.3 1.0
O A:HOH2270 4.0 19.9 1.0
CE A:LYS323 4.2 49.3 1.0
CZ A:TYR420 4.4 26.4 1.0
CG A:LYS323 4.4 30.7 1.0
NH1 A:ARG515 4.5 35.3 1.0
CD A:LYS323 4.5 41.6 1.0
CZ A:ARG515 4.5 41.0 1.0
CE2 A:TYR420 4.5 26.9 1.0
NZ A:LYS323 4.7 52.7 1.0

Chlorine binding site 4 out of 4 in 2xmd

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


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 Echothiophate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1566

b:74.9
occ:1.00
 UNK A:UNX1552 3.7 37.5 1.0
UNK A:UNX1553 4.0 36.1 1.0
CA A:PHE521 4.4 36.0 1.0
CD1 A:PHE521 4.4 33.6 1.0
ND1 A:HIS372 4.5 42.8 1.0
CB A:PHE521 4.5 34.8 1.0
CE1 A:HIS372 4.8 41.2 1.0
CB A:PHE525 4.8 46.6 1.0
N A:PHE521 4.8 36.0 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 13:59:48 2024

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