Iodine in PDB 1n5m: Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
Enzymatic activity of Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
All present enzymatic activity of Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex:
3.1.1.7;
Protein crystallography data
The structure of Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex, PDB code: 1n5m
was solved by
Y.Bourne,
P.Taylor,
Z.Radic,
P.Marchot,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.04 /
2.20
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
79.073,
110.361,
227.124,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.8 /
21.3
|
Iodine Binding Sites:
The binding sites of Iodine atom in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
(pdb code 1n5m). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 10 binding sites of Iodine where determined in the
Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex, PDB code: 1n5m:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iodine binding site 1 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 1 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I1243
b:50.3
occ:0.60
|
NE
|
A:ARG245
|
3.5
|
41.7
|
1.0
|
O
|
A:ALA241
|
4.0
|
42.6
|
1.0
|
CD
|
A:ARG245
|
4.0
|
41.7
|
1.0
|
C
|
A:ALA241
|
4.0
|
41.0
|
1.0
|
CB
|
A:PRO162
|
4.1
|
42.5
|
1.0
|
CB
|
A:ALA241
|
4.1
|
42.2
|
1.0
|
N
|
A:GLY242
|
4.2
|
40.9
|
1.0
|
CB
|
A:ARG245
|
4.3
|
41.3
|
1.0
|
CA
|
A:GLY242
|
4.3
|
40.2
|
1.0
|
O
|
A:PRO162
|
4.5
|
45.6
|
1.0
|
CG
|
A:PRO162
|
4.5
|
42.8
|
1.0
|
CZ
|
A:ARG245
|
4.5
|
41.5
|
1.0
|
CD
|
A:PRO162
|
4.6
|
42.6
|
1.0
|
NH2
|
A:ARG245
|
4.7
|
43.8
|
1.0
|
CA
|
A:ALA241
|
4.7
|
41.0
|
1.0
|
CG
|
A:ARG245
|
4.8
|
41.3
|
1.0
|
|
Iodine binding site 2 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 2 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I1463
b:45.8
occ:0.60
|
O3
|
A:GMN951
|
3.0
|
80.0
|
0.8
|
O1
|
A:GMN951
|
3.3
|
79.9
|
0.8
|
N
|
A:PHE295
|
3.4
|
34.3
|
1.0
|
O
|
A:HOH1662
|
3.9
|
43.2
|
1.0
|
CD2
|
A:PHE338
|
3.9
|
33.1
|
1.0
|
C21
|
A:GMN951
|
4.0
|
79.0
|
0.8
|
CA
|
A:ILE294
|
4.1
|
35.8
|
1.0
|
C22
|
A:GMN951
|
4.1
|
79.4
|
0.8
|
CA
|
A:PHE295
|
4.2
|
33.8
|
1.0
|
C
|
A:ILE294
|
4.2
|
34.9
|
1.0
|
CE1
|
A:PHE297
|
4.4
|
31.1
|
1.0
|
CB
|
A:ILE294
|
4.4
|
36.8
|
1.0
|
CE2
|
A:PHE338
|
4.5
|
34.8
|
1.0
|
CB
|
A:TYR341
|
4.5
|
67.2
|
1.0
|
CG2
|
A:ILE294
|
4.7
|
33.4
|
1.0
|
N
|
A:ARG296
|
4.7
|
32.7
|
1.0
|
O
|
A:ARG296
|
5.0
|
30.9
|
1.0
|
|
Iodine binding site 3 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 3 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I1367
b:62.6
occ:0.60
|
CD
|
A:ARG253
|
4.2
|
64.1
|
1.0
|
CG
|
A:ARG253
|
4.9
|
57.9
|
1.0
|
|
Iodine binding site 4 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 4 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I990
b:51.7
occ:0.60
|
O
|
A:HOH1671
|
3.0
|
49.1
|
1.0
|
NE2
|
A:GLN291
|
3.1
|
63.5
|
1.0
|
OG
|
A:SER293
|
3.3
|
39.1
|
1.0
|
CD
|
A:PRO290
|
3.6
|
41.1
|
1.0
|
N
|
A:GLN291
|
3.7
|
47.4
|
1.0
|
NE2
|
A:GLN369
|
3.7
|
49.3
|
1.0
|
CG
|
A:PRO290
|
3.8
|
42.6
|
1.0
|
O
|
A:GLN291
|
3.8
|
46.9
|
1.0
|
CG
|
A:ARG296
|
3.9
|
31.9
|
1.0
|
CB
|
A:SER293
|
3.9
|
39.3
|
1.0
|
CB
|
A:ARG296
|
4.1
|
30.0
|
1.0
|
N
|
A:PRO290
|
4.2
|
41.8
|
1.0
|
CD2
|
A:LEU289
|
4.2
|
34.8
|
1.0
|
CB
|
A:GLN291
|
4.2
|
51.5
|
1.0
|
CB
|
A:LEU289
|
4.3
|
37.2
|
1.0
|
CB
|
A:PRO368
|
4.3
|
40.0
|
1.0
|
CA
|
A:GLN291
|
4.3
|
48.4
|
1.0
|
CD
|
A:GLN291
|
4.3
|
62.6
|
1.0
|
C
|
A:GLN291
|
4.4
|
47.1
|
1.0
|
CG
|
A:PRO368
|
4.4
|
38.2
|
1.0
|
CD
|
A:ARG296
|
4.5
|
32.0
|
1.0
|
C
|
A:PRO290
|
4.6
|
46.2
|
1.0
|
CD
|
A:GLN369
|
4.7
|
50.1
|
1.0
|
CG
|
A:LEU289
|
4.7
|
40.2
|
1.0
|
C
|
A:LEU289
|
4.8
|
40.8
|
1.0
|
CA
|
A:PRO290
|
4.8
|
44.0
|
1.0
|
OE1
|
A:GLN369
|
4.8
|
48.1
|
1.0
|
CA
|
A:LEU289
|
4.8
|
40.2
|
1.0
|
O
|
A:HOH1531
|
4.9
|
44.1
|
1.0
|
NE
|
A:ARG296
|
4.9
|
34.7
|
1.0
|
CB
|
A:PRO290
|
4.9
|
43.8
|
1.0
|
CG
|
A:GLN291
|
5.0
|
57.1
|
1.0
|
|
Iodine binding site 5 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 5 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I991
b:80.8
occ:0.60
|
NH2
|
A:ARG21
|
2.9
|
59.0
|
1.0
|
CZ
|
A:ARG21
|
3.8
|
65.4
|
1.0
|
N
|
A:PRO28
|
3.8
|
45.0
|
1.0
|
CD
|
A:PRO28
|
3.9
|
44.7
|
1.0
|
CG
|
A:LYS23
|
3.9
|
59.7
|
1.0
|
C
|
A:GLY27
|
4.0
|
46.7
|
1.0
|
NH1
|
A:ARG21
|
4.0
|
65.2
|
1.0
|
CB
|
A:LYS23
|
4.1
|
53.7
|
1.0
|
CB
|
A:PRO28
|
4.1
|
44.4
|
1.0
|
CA
|
A:PRO28
|
4.2
|
44.3
|
1.0
|
CA
|
A:LYS23
|
4.3
|
50.9
|
1.0
|
CA
|
A:GLY27
|
4.3
|
48.3
|
1.0
|
O
|
A:GLY27
|
4.4
|
45.5
|
1.0
|
NZ
|
A:LYS23
|
4.5
|
69.8
|
1.0
|
CD
|
A:LYS23
|
4.6
|
65.6
|
1.0
|
CG
|
A:PRO28
|
4.6
|
45.3
|
1.0
|
O
|
A:ALA24
|
4.8
|
52.4
|
1.0
|
NE
|
A:ARG21
|
4.9
|
63.4
|
1.0
|
N
|
A:ALA24
|
4.9
|
50.1
|
1.0
|
|
Iodine binding site 6 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 6 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I802
b:40.4
occ:0.60
|
O
|
A:HOH1706
|
3.3
|
41.2
|
1.0
|
O
|
A:HOH1608
|
3.8
|
43.2
|
1.0
|
CA
|
A:ARG13
|
4.2
|
39.7
|
1.0
|
NE
|
A:ARG13
|
4.3
|
49.2
|
1.0
|
CD
|
A:ARG13
|
4.3
|
42.1
|
1.0
|
O
|
A:ARG13
|
4.7
|
41.5
|
1.0
|
N
|
A:ARG13
|
4.8
|
36.5
|
1.0
|
CB
|
A:ARG13
|
4.9
|
39.5
|
1.0
|
C
|
A:ARG13
|
4.9
|
39.7
|
1.0
|
|
Iodine binding site 7 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 7 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I1485
b:60.6
occ:0.60
|
NE
|
B:ARG245
|
3.4
|
48.1
|
1.0
|
CD
|
B:ARG245
|
3.9
|
47.0
|
1.0
|
CB
|
B:PRO162
|
4.0
|
45.6
|
1.0
|
O
|
B:ALA241
|
4.0
|
49.0
|
1.0
|
C
|
B:ALA241
|
4.1
|
47.8
|
1.0
|
CB
|
B:ALA241
|
4.1
|
45.7
|
1.0
|
N
|
B:GLY242
|
4.3
|
47.3
|
1.0
|
CB
|
B:ARG245
|
4.3
|
48.0
|
1.0
|
CG
|
B:PRO162
|
4.4
|
44.3
|
1.0
|
CA
|
B:GLY242
|
4.4
|
44.9
|
1.0
|
O
|
B:PRO162
|
4.5
|
46.8
|
1.0
|
CZ
|
B:ARG245
|
4.5
|
48.6
|
1.0
|
CD
|
B:PRO162
|
4.6
|
43.8
|
1.0
|
CA
|
B:ALA241
|
4.7
|
46.1
|
1.0
|
CG
|
B:ARG245
|
4.7
|
48.7
|
1.0
|
NH1
|
B:ARG245
|
4.7
|
48.1
|
1.0
|
CA
|
B:PRO162
|
4.9
|
45.6
|
1.0
|
|
Iodine binding site 8 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 8 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I1590
b:57.0
occ:0.60
|
N
|
B:PHE295
|
3.4
|
42.3
|
1.0
|
CA
|
B:ILE294
|
3.9
|
43.6
|
1.0
|
CD2
|
B:PHE338
|
4.0
|
39.2
|
1.0
|
C
|
B:ILE294
|
4.1
|
43.5
|
1.0
|
CB
|
B:ILE294
|
4.2
|
43.8
|
1.0
|
CA
|
B:PHE295
|
4.3
|
40.6
|
1.0
|
CB
|
B:TYR341
|
4.3
|
69.0
|
1.0
|
CE1
|
B:PHE297
|
4.5
|
38.3
|
1.0
|
CG2
|
B:ILE294
|
4.6
|
43.4
|
1.0
|
O
|
B:TYR341
|
4.7
|
68.6
|
1.0
|
CE2
|
B:PHE338
|
4.7
|
40.5
|
1.0
|
N
|
B:ARG296
|
4.8
|
38.7
|
1.0
|
CG
|
B:TYR341
|
4.8
|
72.5
|
1.0
|
O
|
B:ARG296
|
4.9
|
38.9
|
1.0
|
CB
|
B:PHE338
|
4.9
|
41.2
|
1.0
|
CG
|
B:PHE338
|
5.0
|
40.6
|
1.0
|
CD2
|
B:TYR341
|
5.0
|
73.3
|
1.0
|
|
Iodine binding site 9 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 9 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I1335
b:51.2
occ:0.50
|
O
|
B:HOH1801
|
3.0
|
58.4
|
1.0
|
OG
|
B:SER293
|
3.2
|
54.0
|
1.0
|
NE2
|
B:GLN291
|
3.2
|
71.3
|
1.0
|
N
|
B:GLN291
|
3.8
|
55.0
|
1.0
|
O
|
B:GLN291
|
3.8
|
55.3
|
1.0
|
CG
|
B:ARG296
|
3.9
|
41.4
|
1.0
|
CD
|
B:PRO290
|
3.9
|
52.9
|
1.0
|
CB
|
B:SER293
|
4.0
|
51.7
|
1.0
|
CG
|
B:PRO290
|
4.0
|
53.3
|
1.0
|
CB
|
B:ARG296
|
4.0
|
39.7
|
1.0
|
CD2
|
B:LEU289
|
4.1
|
44.3
|
1.0
|
N
|
B:PRO290
|
4.2
|
52.6
|
1.0
|
NE2
|
B:GLN369
|
4.2
|
62.8
|
1.0
|
CB
|
B:PRO368
|
4.3
|
51.9
|
1.0
|
CB
|
B:LEU289
|
4.3
|
47.6
|
1.0
|
CB
|
B:GLN291
|
4.3
|
60.1
|
1.0
|
C
|
B:GLN291
|
4.4
|
56.1
|
1.0
|
CA
|
B:GLN291
|
4.4
|
56.5
|
1.0
|
CG
|
B:PRO368
|
4.4
|
51.3
|
1.0
|
CD
|
B:GLN291
|
4.4
|
68.8
|
1.0
|
CD
|
B:ARG296
|
4.5
|
41.6
|
1.0
|
OE1
|
B:GLN369
|
4.5
|
63.6
|
1.0
|
C
|
B:PRO290
|
4.7
|
54.3
|
1.0
|
CG
|
B:LEU289
|
4.7
|
46.5
|
1.0
|
C
|
B:LEU289
|
4.7
|
51.5
|
1.0
|
CA
|
B:PRO290
|
4.8
|
53.4
|
1.0
|
CD
|
B:GLN369
|
4.8
|
63.0
|
1.0
|
CA
|
B:LEU289
|
4.8
|
49.5
|
1.0
|
NE
|
B:ARG296
|
4.9
|
42.2
|
1.0
|
|
Iodine binding site 10 out
of 10 in 1n5m
Go back to
Iodine Binding Sites List in 1n5m
Iodine binding site 10 out
of 10 in the Crystal Structure of the Mouse Acetylcholinesterase-Gallamine Complex
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 the Mouse Acetylcholinesterase-Gallamine Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I1448
b:93.4
occ:0.60
|
N
|
B:PRO28
|
3.7
|
53.3
|
1.0
|
CB
|
B:PRO28
|
3.9
|
51.9
|
1.0
|
CD
|
B:PRO28
|
3.9
|
51.6
|
1.0
|
CG
|
B:LYS23
|
3.9
|
65.2
|
1.0
|
C
|
B:GLY27
|
4.0
|
54.2
|
1.0
|
CA
|
B:PRO28
|
4.0
|
51.8
|
1.0
|
CB
|
B:LYS23
|
4.2
|
60.5
|
1.0
|
NH2
|
B:ARG21
|
4.2
|
72.9
|
1.0
|
CA
|
B:LYS23
|
4.2
|
57.4
|
1.0
|
O
|
B:GLY27
|
4.4
|
54.7
|
1.0
|
CA
|
B:GLY27
|
4.4
|
54.7
|
1.0
|
CG
|
B:PRO28
|
4.5
|
49.9
|
1.0
|
NZ
|
B:LYS23
|
4.6
|
75.5
|
1.0
|
CD
|
B:LYS23
|
4.8
|
70.7
|
1.0
|
|
Reference:
Y.Bourne,
P.Taylor,
Z.Radic,
P.Marchot.
Structural Insights Into Ligand Interactions at the Acetylcholinesterase Peripheral Anionic Site Embo J. V. 22 1 2003.
ISSN: ISSN 0261-4189
PubMed: 12505979
DOI: 10.1093/EMBOJ/CDG005
Page generated: Sun Aug 11 12:29:40 2024
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