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Iodine in PDB 2ha0: Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium

Enzymatic activity of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium

All present enzymatic activity of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium, PDB code: 2ha0 was solved by Y.Bourne, Z.Radic, G.Sulzenbacher, E.Kim, P.Taylor, P.Marchot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.228, 111.795, 226.940, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.9

Iodine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium (pdb code 2ha0). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 14 binding sites of Iodine where determined in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium, PDB code: 2ha0:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 14 in 2ha0

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Iodine binding site 1 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1101

b:49.0
occ:0.60
 O A:HOH1875 3.3 59.2 1.0
OG A:SER293 3.5 50.8 1.0
CD A:PRO290 3.6 51.9 1.0
CB A:GLN291 3.7 56.2 1.0
N A:GLN291 3.7 55.0 1.0
OE1 A:GLN369 3.7 55.8 1.0
CG A:PRO290 3.8 53.3 1.0
CB A:SER293 3.8 50.6 1.0
CG A:ARG296 3.9 42.4 1.0
O A:GLN291 4.0 53.4 1.0
CB A:ARG296 4.1 41.1 1.0
N A:PRO290 4.2 52.2 1.0
CA A:GLN291 4.2 55.7 1.0
CG A:PRO368 4.2 47.4 1.0
CD2 A:LEU289 4.2 41.7 1.0
CB A:LEU289 4.3 48.3 1.0
CB A:PRO368 4.3 48.2 1.0
C A:GLN291 4.4 54.7 1.0
CD A:ARG296 4.5 45.3 1.0
NE2 A:GLN291 4.6 68.3 1.0
C A:PRO290 4.7 54.8 1.0
CG A:LEU289 4.7 46.4 1.0
CD A:GLN369 4.7 54.1 1.0
C A:LEU289 4.7 51.0 1.0
CA A:PRO290 4.8 54.1 1.0
CB A:PRO290 4.8 54.5 1.0
NE A:ARG296 4.8 46.7 1.0
CG A:GLN291 4.9 60.6 1.0
CA A:LEU289 4.9 49.5 1.0
CD1 A:LEU289 4.9 41.0 1.0
NE2 A:GLN369 4.9 48.4 1.0

Iodine binding site 2 out of 14 in 2ha0

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Iodine binding site 2 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1103

b:55.3
occ:0.50
 NE A:ARG245 3.4 56.7 1.0
CD A:ARG245 4.0 55.5 1.0
O A:ALA241 4.1 53.9 1.0
C A:ALA241 4.2 53.5 1.0
CB A:PRO162 4.2 59.2 1.0
CB A:ALA241 4.2 54.8 1.0
N A:GLY242 4.4 54.1 1.0
CZ A:ARG245 4.4 58.8 1.0
O A:PRO162 4.4 63.3 1.0
CG A:PRO162 4.4 57.2 1.0
CA A:GLY242 4.4 54.3 1.0
CB A:ARG245 4.4 51.6 1.0
NH1 A:ARG245 4.4 60.0 1.0
CD A:PRO162 4.5 57.8 1.0
CA A:ALA241 4.8 53.2 1.0
CG A:ARG245 4.8 54.1 1.0

Iodine binding site 3 out of 14 in 2ha0

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Iodine binding site 3 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1104

b:52.3
occ:0.30
 O A:HOH1839 2.9 54.4 1.0
O A:HOH1838 3.4 68.9 1.0
ND2 A:ASN233 3.5 49.5 1.0
N A:GLY234 3.7 47.4 1.0
CA A:GLY234 3.9 46.9 1.0
O A:HOH1872 3.9 70.1 1.0
CA A:PRO410 4.2 47.3 1.0
CB A:ASN233 4.2 48.1 1.0
NE2 A:GLN413 4.2 67.5 1.0
CG A:ASN233 4.3 49.0 1.0
O A:HOH1847 4.3 61.3 1.0
OD1 A:ASN533 4.4 58.7 1.0
CB A:PRO410 4.4 46.4 1.0
CG A:PRO410 4.4 46.3 1.0
C A:ASN233 4.5 46.9 1.0
O A:HOH1840 4.5 56.8 1.0
CB A:GLN413 4.5 54.0 1.0
CG A:GLN413 4.6 58.0 1.0
N A:PRO410 4.8 47.2 1.0
O A:HOH1692 5.0 53.0 1.0
CA A:ASN233 5.0 47.4 1.0
CD A:GLN413 5.0 64.6 1.0

Iodine binding site 4 out of 14 in 2ha0

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Iodine binding site 4 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1106

b:55.6
occ:0.30
 O7 A:CHH1602 2.6 71.9 0.8
N A:PHE295 3.3 42.4 1.0
C5 A:CHH1602 3.3 72.6 0.8
C4 A:CHH1602 3.6 72.8 0.8
CA A:ILE294 3.8 45.0 1.0
CB A:ILE294 4.0 45.8 1.0
CD2 A:PHE338 4.0 44.6 1.0
C A:ILE294 4.1 44.0 1.0
O A:HOH1678 4.1 58.7 1.0
CB A:TYR341 4.2 52.9 1.0
CA A:PHE295 4.2 41.5 1.0
C3 A:CHH1602 4.4 73.4 0.8
CG2 A:ILE294 4.4 44.7 1.0
C6 A:CHH1602 4.6 72.2 0.8
CE1 A:PHE297 4.7 34.7 1.0
CE2 A:PHE338 4.7 44.8 1.0
N A:ARG296 4.8 40.6 1.0
CG A:TYR341 4.8 53.3 1.0
O A:PHE338 4.9 47.2 1.0
CB A:PHE338 5.0 46.8 1.0
CG A:PHE338 5.0 46.5 1.0

Iodine binding site 5 out of 14 in 2ha0

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Iodine binding site 5 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1108

b:70.8
occ:0.50
 N A:PRO28 3.7 58.6 1.0
C A:GLY27 3.9 59.1 1.0
CD A:PRO28 3.9 60.0 1.0
CG A:LYS23 3.9 66.3 1.0
CA A:PRO28 4.1 56.8 1.0
CB A:LYS23 4.2 62.4 1.0
CA A:GLY27 4.2 61.3 1.0
CB A:PRO28 4.3 57.6 1.0
CA A:LYS23 4.3 60.6 1.0
O A:GLY27 4.3 58.0 1.0
NH2 A:ARG21 4.4 72.9 1.0
CD A:LYS23 4.4 71.2 1.0
O A:ALA24 4.5 63.9 1.0
CG A:PRO28 4.5 59.4 1.0
CE A:LYS23 4.6 74.4 1.0
N A:ALA24 4.9 60.5 1.0
NZ A:LYS23 5.0 77.1 1.0
N A:GLY27 5.0 61.7 1.0

Iodine binding site 6 out of 14 in 2ha0

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Iodine binding site 6 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1110

b:64.3
occ:0.70
 N A:GLU351 3.7 60.7 1.0
N A:SER352 3.8 57.2 1.0
CB A:GLU351 3.9 62.4 1.0
N A:LEU353 3.9 55.6 1.0
CG A:LEU353 4.0 57.1 1.0
CA A:GLU351 4.1 60.4 1.0
CB A:ASN350 4.1 63.1 1.0
CB A:LEU353 4.1 57.1 1.0
C7 A:NAG544 4.2 86.8 1.0
CD1 A:LEU353 4.2 58.9 1.0
C A:GLU351 4.2 58.4 1.0
CG A:ASN350 4.2 65.4 1.0
N2 A:NAG544 4.3 84.8 1.0
C8 A:NAG544 4.3 87.3 1.0
OD1 A:ASN350 4.3 65.1 1.0
CG A:GLU351 4.4 66.4 1.0
O7 A:NAG544 4.5 86.9 1.0
CA A:LEU353 4.6 55.8 1.0
C A:ASN350 4.7 60.5 1.0
CA A:SER352 4.7 55.6 1.0
ND2 A:ASN350 4.8 73.2 1.0
C A:SER352 4.8 55.5 1.0
O A:LEU353 4.9 57.5 1.0
CA A:ASN350 5.0 62.0 1.0

Iodine binding site 7 out of 14 in 2ha0

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Iodine binding site 7 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1111

b:53.8
occ:0.30
 CA A:GLY444 3.9 48.0 1.0
CD A:ARG433 4.1 53.3 1.0
C A:GLY444 4.1 47.1 1.0
CG2 A:VAL445 4.2 46.7 1.0
CB A:ARG433 4.2 52.0 1.0
O A:GLY444 4.5 47.2 1.0
N A:VAL445 4.5 45.8 1.0
O A:HOH1917 4.6 61.7 1.0
CG A:ARG433 4.7 52.7 1.0

Iodine binding site 8 out of 14 in 2ha0

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Iodine binding site 8 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1102

b:54.5
occ:0.60
 O B:HOH2767 2.5 74.8 1.0
OG B:SER293 3.1 63.7 1.0
CB B:SER293 3.7 63.2 1.0
NE2 B:GLN369 3.7 63.2 1.0
O B:GLN291 3.8 69.2 1.0
N B:GLN291 3.8 70.3 1.0
CD B:PRO290 3.9 67.1 1.0
CB B:GLN291 3.9 70.4 1.0
CG B:ARG296 3.9 55.3 1.0
CG B:PRO290 4.0 67.8 1.0
CB B:ARG296 4.1 54.5 1.0
CD2 B:LEU289 4.1 59.6 1.0
CB B:LEU289 4.2 64.8 1.0
CA B:GLN291 4.3 71.1 1.0
CG B:PRO368 4.3 59.7 1.0
N B:PRO290 4.4 68.3 1.0
C B:GLN291 4.4 70.5 1.0
CB B:PRO368 4.4 61.6 1.0
CD B:ARG296 4.5 54.7 1.0
NE2 B:GLN291 4.6 73.2 1.0
CG B:LEU289 4.6 61.8 1.0
CD B:GLN369 4.7 62.6 1.0
OE1 B:GLN369 4.8 60.1 1.0
C B:LEU289 4.8 67.9 1.0
C B:PRO290 4.8 71.0 1.0
CD1 B:LEU289 4.8 59.5 1.0
NE B:ARG296 4.8 55.0 1.0
CA B:LEU289 4.9 65.9 1.0
CA B:PRO290 5.0 70.2 1.0

Iodine binding site 9 out of 14 in 2ha0

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Iodine binding site 9 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1105

b:57.9
occ:0.30
 O B:HOH2863 2.8 64.1 1.0
CA B:GLY444 3.8 56.8 1.0
C B:GLY444 4.1 55.5 1.0
CD B:ARG433 4.2 60.5 1.0
CG2 B:VAL445 4.2 51.5 1.0
CB B:ARG433 4.3 59.0 1.0
N B:VAL445 4.3 53.7 1.0
NZ B:LYS332 4.5 65.3 1.0
O B:GLY444 4.6 55.6 1.0
OD1 B:ASP333 4.8 56.0 1.0
O B:HOH2823 4.8 64.0 1.0
CG B:ARG433 4.9 59.5 1.0

Iodine binding site 10 out of 14 in 2ha0

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Iodine binding site 10 out of 14 in the Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Mouse Acetylcholinesterase Complexed with 4- Ketoamyltrimethylammonium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I1107

b:88.1
occ:0.50
 O B:HOH2868 2.3 50.8 1.0
N B:PRO28 3.6 72.6 1.0
CD B:PRO28 3.8 74.2 1.0
C B:GLY27 3.9 72.5 1.0
CA B:PRO28 4.0 70.9 1.0
CB B:PRO28 4.1 72.6 1.0
CG B:LYS23 4.2 78.4 1.0
CA B:GLY27 4.2 74.5 1.0
CA B:LYS23 4.3 72.5 1.0
O B:GLY27 4.3 71.3 1.0
CB B:LYS23 4.4 74.7 1.0
CG B:PRO28 4.4 73.9 1.0
NH2 B:ARG21 4.7 85.2 1.0
O B:ALA24 4.7 74.2 1.0
CD B:LYS23 4.7 83.5 1.0
N B:ALA24 4.9 71.4 1.0

Reference:

Y.Bourne, Z.Radic, G.Sulzenbacher, E.Kim, P.Taylor, P.Marchot. Substrate and Product Trafficking Through the Active Center Gorge of Acetylcholinesterase Analyzed By Crystallography and Equilibrium Binding J.Biol.Chem. V. 281 29256 2006.
ISSN: ISSN 0021-9258
PubMed: 16837465
DOI: 10.1074/JBC.M603018200
Page generated: Sun Aug 11 13:55:38 2024

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