Chlorine in PDB 5fkj: Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil

All present enzymatic activity of Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil:
3.1.1.7;

The structure of Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil, PDB code: 5fkj was solved by F.Nachon, M.Villard-Wandhammer, K.Petrov, P.Masson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.52 / 3.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	137.150, 175.450, 224.400, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 24.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 28;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil (pdb code 5fkj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 28 binding sites of Chlorine where determined in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil, PDB code: 5fkj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:1.0 occ:1.00 NE2 A:GLN413 3.2 71.5 1.0 NH1 A:ARG417 4.0 83.7 1.0 CD A:GLN413 4.2 70.3 1.0 CG A:GLN413 4.3 66.5 1.0 CD A:ARG417 4.6 68.9 1.0 CG A:ARG534 4.6 78.8 1.0 CB A:ASN533 4.7 57.4 1.0 NE A:ARG534 4.9 83.8 1.0 CZ A:ARG534 4.9 84.6 1.0 NH2 A:ARG534 4.9 83.0 1.0 O A:ASN533 4.9 59.2 1.0

Chlorine binding site 2 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:77.7 occ:1.00 O A:TRP442 3.7 61.3 1.0 NZ A:LYS332 3.8 76.2 1.0 OD2 A:ASP333 3.9 64.6 1.0 OD1 A:ASP396 4.2 62.2 1.0 O A:HOH2083 4.4 46.0 1.0 C A:TRP442 4.5 62.7 1.0 CG A:ASP396 4.6 63.0 1.0 OD2 A:ASP396 4.7 64.8 1.0 CG A:ASP333 4.7 61.8 1.0 CA A:GLY444 4.8 62.0 1.0 N A:GLY444 4.8 59.0 1.0 NH1 A:ARG395 5.0 64.8 1.0 OD1 A:ASP333 5.0 60.7 1.0 CA A:TRP442 5.0 67.0 1.0

Chlorine binding site 3 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:88.2 occ:1.00 CB A:LEU515 3.7 68.6 1.0 N A:LEU515 3.7 68.7 1.0 CD1 A:LEU515 4.0 66.0 1.0 ND1 A:HIS432 4.0 66.4 1.0 CG A:LEU515 4.0 64.7 1.0 CB A:ASN514 4.1 67.0 1.0 CA A:LEU515 4.3 68.1 1.0 NZ A:LYS516 4.6 92.5 1.0 CD A:LYS516 4.6 85.1 1.0 C A:ASN514 4.8 69.0 1.0 N A:LYS516 4.8 72.2 1.0 CA A:ASN514 4.8 64.4 1.0 ND2 A:ASN514 4.9 71.4 1.0 CG A:ASN514 4.9 70.0 1.0 CE1 A:HIS432 4.9 66.4 1.0 CB A:HIS432 4.9 62.1 1.0 CG A:HIS432 4.9 64.5 1.0

Chlorine binding site 4 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:47.0 occ:1.00 N A:GLN527 3.6 69.5 1.0 N A:ALA526 3.7 70.8 1.0 N A:THR528 3.8 62.4 1.0 C A:ARG525 3.8 72.6 1.0 OG1 A:THR528 3.9 59.3 1.0 CB A:GLN527 3.9 71.1 1.0 CA A:ARG525 4.0 69.9 1.0 CG A:GLN527 4.1 75.1 1.0 CA A:GLN527 4.2 68.6 1.0 CB A:THR528 4.3 61.7 1.0 O A:HOH2103 4.4 43.0 1.0 O A:ARG525 4.4 75.2 1.0 C A:ALA526 4.5 67.8 1.0 C A:GLN527 4.5 64.9 1.0 CA A:ALA526 4.6 68.4 1.0 CB A:ARG525 4.7 68.1 1.0 CA A:THR528 4.7 61.9 1.0 CG A:ARG525 4.8 69.7 1.0

Chlorine binding site 5 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:0.8 occ:1.00 NE A:ARG356 3.4 78.2 1.0 NH2 A:ARG356 3.5 74.3 1.0 CZ A:ARG356 3.9 75.6 1.0 CD A:ARG356 4.5 78.2 1.0 CH2 A:TRP385 4.5 80.9 1.0 CD2 A:LEU360 4.7 76.9 1.0 NH1 B:ARG534 4.8 98.3 1.0 CG1 A:VAL379 4.9 65.7 1.0 CZ3 A:TRP385 5.0 82.0 1.0

Chlorine binding site 6 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl608 b:75.1 occ:1.00 NH2 A:ARG136 3.2 65.1 1.0 CZ A:ARG136 4.1 61.4 1.0 NH1 A:ARG136 4.1 61.1 1.0 CD2 A:LEU22 4.4 52.4 1.0 CL A:CL611 4.8 90.0 1.0

Chlorine binding site 7 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:77.5 occ:1.00 O A:ARG11 4.0 51.9 1.0 CG A:ARG13 4.1 54.5 1.0 N A:ARG13 4.3 55.3 1.0 OD1 A:ASN186 4.3 54.6 1.0 CA A:VAL12 4.5 53.6 1.0 O A:GLU185 4.5 60.5 1.0 C A:VAL12 4.5 56.5 1.0 CB A:ALA189 4.7 50.4 1.0 NH2 A:ARG11 4.7 56.6 1.0 CA A:ASN186 4.9 52.5 1.0 NE A:ARG13 4.9 59.5 1.0 CA A:ARG13 4.9 54.0 1.0

Chlorine binding site 8 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl610 b:0.1 occ:1.00 O B:HOH2049 3.0 69.2 1.0 ND1 A:HIS381 3.9 70.0 1.0 CD1 A:PHE531 4.0 60.1 1.0 CE1 A:PHE531 4.1 60.1 1.0 CD1 B:PHE531 4.4 63.0 1.0 CB A:HIS381 4.4 66.0 1.0 CD2 B:LEU380 4.6 68.7 1.0 CG A:HIS381 4.6 68.1 1.0 CE1 B:PHE531 4.8 62.2 1.0 CA A:HIS381 4.9 65.7 1.0 CE1 A:HIS381 5.0 68.7 1.0 ND1 B:HIS381 5.0 72.4 1.0

Chlorine binding site 9 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:90.0 occ:1.00 O A:HOH2012 3.4 49.3 1.0 CE2 A:PHE65 4.2 47.2 1.0 CD1 A:LEU33 4.3 47.5 1.0 CD2 A:PHE65 4.5 48.4 1.0 CD1 A:LEU22 4.6 50.0 1.0 CL A:CL608 4.8 75.1 1.0 CD2 A:LEU22 4.8 52.4 1.0

Chlorine binding site 10 out of 28 in the Crystal Structure of Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil


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 Mouse Acetylcholinesterase in Complex with C-547, An Alkyl Ammonium Derivative of 6-Methyl Uracil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:94.6 occ:1.00 NE B:ARG356 3.2 82.8 1.0 NH2 B:ARG356 3.5 79.7 1.0 CZ B:ARG356 3.8 81.0 1.0 CD B:ARG356 4.3 84.8 1.0 CD2 B:LEU360 4.6 66.8 1.0 CD1 B:LEU360 4.6 71.0 1.0 CG B:ARG356 4.8 83.5 1.0 CH2 B:TRP385 4.8 75.3 1.0

A.D.Kharlamova, S.V.Lushchekina, K.A.Petrov, E.D.Kots, F.V.Nachon, M.Villard-Wandhammer, I.V.Zueva, E.Krejci, V.S.Reznik, V.V.Zobov, E.E.Nikolsky, P.Masson. Slow-Binding Inhibition of Acetylcholinesterase By A 6-Methyluracil Alkyl-Ammonium Derivative: Mechanism and Advantages For Myasthenia Gravis Treatment. Biochem.J. V. 473 1225 2016.
ISSN: ISSN 0264-6021
PubMed: 26929400
DOI: 10.1042/BCJ20160084