Chlorine in PDB 3imr: Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
Protein crystallography data
The structure of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol, PDB code: 3imr
was solved by
S.Connelly,
I.A.Wilson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
50.00 /
1.70
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.927,
85.002,
64.506,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
16.9 /
21.7
|
Other elements in 3imr:
The structure of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
(pdb code 3imr). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol, PDB code: 3imr:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 3imr
Go back to
Chlorine Binding Sites List in 3imr
Chlorine binding site 1 out
of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
![](/pictures/CL/pdb/im/3imr-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/im/3imr-CL-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl128
b:32.5
occ:0.50
|
CLAB
|
A:IW1128
|
0.0
|
32.5
|
0.5
|
CAN
|
A:IW1128
|
1.7
|
33.0
|
0.5
|
CAI
|
A:IW1128
|
2.7
|
32.0
|
0.5
|
CAS
|
A:IW1128
|
2.7
|
35.5
|
0.5
|
CAG
|
A:IW1128
|
3.0
|
41.0
|
0.5
|
CAF
|
A:IW1128
|
3.0
|
49.3
|
0.5
|
CAH
|
A:IW1128
|
4.0
|
34.3
|
0.5
|
CAO
|
A:IW1128
|
4.0
|
33.3
|
0.5
|
CAR
|
A:IW1128
|
4.1
|
50.8
|
0.5
|
CAJ
|
A:IW1128
|
4.5
|
33.2
|
0.5
|
CAK
|
A:IW1128
|
4.7
|
51.9
|
0.5
|
CAL
|
A:IW1128
|
4.9
|
51.0
|
0.5
|
|
Chlorine binding site 2 out
of 4 in 3imr
Go back to
Chlorine Binding Sites List in 3imr
Chlorine binding site 2 out
of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
![](/pictures/CL/pdb/im/3imr-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/im/3imr-CL-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl128
b:32.0
occ:0.50
|
CLAC
|
A:IW1128
|
0.0
|
32.0
|
0.5
|
CAO
|
A:IW1128
|
1.7
|
33.3
|
0.5
|
CAJ
|
A:IW1128
|
2.7
|
33.2
|
0.5
|
CAS
|
A:IW1128
|
2.7
|
35.5
|
0.5
|
CAG
|
A:IW1128
|
3.1
|
41.0
|
0.5
|
O
|
A:ALA108
|
3.6
|
17.1
|
1.0
|
O
|
A:SER117
|
3.7
|
17.9
|
1.0
|
OG
|
A:SER117
|
3.7
|
23.8
|
0.5
|
C
|
A:ALA108
|
3.9
|
16.1
|
1.0
|
N
|
A:LEU110
|
3.9
|
15.3
|
1.0
|
CAH
|
A:IW1128
|
4.0
|
34.3
|
0.5
|
N
|
A:THR119
|
4.0
|
16.7
|
1.0
|
CG2
|
A:THR119
|
4.0
|
18.7
|
1.0
|
CAN
|
A:IW1128
|
4.0
|
33.0
|
0.5
|
CA
|
A:THR118
|
4.1
|
16.4
|
1.0
|
CA
|
A:ALA109
|
4.1
|
15.5
|
1.0
|
CAF
|
A:IW1128
|
4.1
|
49.3
|
0.5
|
C
|
A:SER117
|
4.1
|
17.0
|
1.0
|
N
|
A:ALA109
|
4.1
|
15.5
|
1.0
|
C
|
A:ALA109
|
4.2
|
15.2
|
1.0
|
CB
|
A:ALA108
|
4.2
|
18.2
|
1.0
|
CB
|
A:LEU110
|
4.2
|
16.7
|
1.0
|
C
|
A:THR118
|
4.2
|
16.4
|
1.0
|
N
|
A:THR118
|
4.4
|
16.6
|
1.0
|
CAI
|
A:IW1128
|
4.5
|
32.0
|
0.5
|
CB
|
A:SER117
|
4.5
|
16.8
|
0.5
|
CB
|
A:THR119
|
4.5
|
19.1
|
1.0
|
CA
|
A:ALA108
|
4.7
|
14.9
|
1.0
|
CA
|
A:LEU110
|
4.7
|
15.8
|
1.0
|
CB
|
A:SER117
|
4.8
|
19.4
|
0.5
|
CAL
|
A:IW1128
|
4.8
|
51.0
|
0.5
|
CA
|
A:THR119
|
4.9
|
16.4
|
1.0
|
O
|
A:ALA109
|
4.9
|
16.9
|
1.0
|
CAR
|
A:IW1128
|
5.0
|
50.8
|
0.5
|
|
Chlorine binding site 3 out
of 4 in 3imr
Go back to
Chlorine Binding Sites List in 3imr
Chlorine binding site 3 out
of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
![](/pictures/CL/pdb/im/3imr-CL-sphere_03.jpg) Mono view
![](/pictures/CL/pdb/im/3imr-CL-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl128
b:35.7
occ:0.50
|
CLAB
|
B:IW1128
|
0.0
|
35.7
|
0.5
|
CAN
|
B:IW1128
|
1.7
|
35.8
|
0.5
|
CAI
|
B:IW1128
|
2.7
|
34.7
|
0.5
|
CAS
|
B:IW1128
|
2.7
|
38.4
|
0.5
|
CAG
|
B:IW1128
|
2.9
|
42.4
|
0.5
|
CAF
|
B:IW1128
|
3.1
|
50.7
|
0.5
|
CAH
|
B:IW1128
|
4.0
|
36.9
|
0.5
|
CAO
|
B:IW1128
|
4.0
|
36.1
|
0.5
|
CAR
|
B:IW1128
|
4.0
|
52.3
|
0.5
|
CAJ
|
B:IW1128
|
4.5
|
35.9
|
0.5
|
CAK
|
B:IW1128
|
4.7
|
53.5
|
0.5
|
CAL
|
B:IW1128
|
4.8
|
52.6
|
0.5
|
|
Chlorine binding site 4 out
of 4 in 3imr
Go back to
Chlorine Binding Sites List in 3imr
Chlorine binding site 4 out
of 4 in the Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol
![](/pictures/CL/pdb/im/3imr-CL-sphere_04.jpg) Mono view
![](/pictures/CL/pdb/im/3imr-CL-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Transthyretin in Complex with (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl128
b:34.9
occ:0.50
|
CLAC
|
B:IW1128
|
0.0
|
34.9
|
0.5
|
CAO
|
B:IW1128
|
1.7
|
36.1
|
0.5
|
CAJ
|
B:IW1128
|
2.6
|
35.9
|
0.5
|
CAS
|
B:IW1128
|
2.7
|
38.4
|
0.5
|
CAG
|
B:IW1128
|
3.1
|
42.4
|
0.5
|
O
|
B:ALA108
|
3.7
|
20.3
|
1.0
|
OG
|
B:SER117
|
3.7
|
15.8
|
0.1
|
O
|
B:SER117
|
3.8
|
18.7
|
1.0
|
C
|
B:ALA108
|
3.9
|
18.5
|
1.0
|
CG2
|
B:THR119
|
3.9
|
21.3
|
1.0
|
N
|
B:LEU110
|
3.9
|
16.6
|
1.0
|
CAH
|
B:IW1128
|
3.9
|
36.9
|
0.5
|
CAN
|
B:IW1128
|
4.0
|
35.8
|
0.5
|
CAF
|
B:IW1128
|
4.0
|
50.7
|
0.5
|
N
|
B:THR119
|
4.1
|
19.3
|
1.0
|
CB
|
B:ALA108
|
4.1
|
20.3
|
1.0
|
N
|
B:ALA109
|
4.1
|
17.8
|
1.0
|
CA
|
B:ALA109
|
4.1
|
17.1
|
1.0
|
CB
|
B:LEU110
|
4.2
|
17.3
|
1.0
|
CA
|
B:THR118
|
4.2
|
18.7
|
1.0
|
C
|
B:SER117
|
4.2
|
17.7
|
1.0
|
C
|
B:ALA109
|
4.2
|
17.6
|
1.0
|
OG
|
B:SER117
|
4.2
|
24.2
|
0.5
|
C
|
B:THR118
|
4.3
|
17.7
|
1.0
|
N
|
B:THR118
|
4.4
|
17.6
|
1.0
|
CAI
|
B:IW1128
|
4.5
|
34.7
|
0.5
|
CB
|
B:THR119
|
4.5
|
20.1
|
1.0
|
CA
|
B:ALA108
|
4.7
|
19.0
|
1.0
|
CA
|
B:LEU110
|
4.7
|
16.6
|
1.0
|
CB
|
B:SER117
|
4.7
|
17.9
|
0.4
|
CAL
|
B:IW1128
|
4.7
|
52.6
|
0.5
|
CB
|
B:SER117
|
4.8
|
17.6
|
0.1
|
CB
|
B:SER117
|
4.8
|
20.2
|
0.5
|
O
|
B:ALA109
|
4.9
|
18.8
|
1.0
|
CAR
|
B:IW1128
|
4.9
|
52.3
|
0.5
|
CA
|
B:THR119
|
4.9
|
19.5
|
1.0
|
|
Reference:
S.Choi,
N.Reixach,
S.Connelly,
S.M.Johnson,
I.A.Wilson,
J.W.Kelly.
A Substructure Combination Strategy to Create Potent and Selective Transthyretin Kinetic Stabilizers That Prevent Amyloidogenesis and Cytotoxicity. J.Am.Chem.Soc. V. 132 1359 2010.
ISSN: ISSN 0002-7863
PubMed: 20043671
DOI: 10.1021/JA908562Q
Page generated: Sat Dec 12 09:48:26 2020
|