Calcium in PDB 3i5l: Allosteric Modulation of Dna By Small Molecules
Protein crystallography data
The structure of Allosteric Modulation of Dna By Small Molecules, PDB code: 3i5l
was solved by
D.M.Chenoweth,
P.B.Dervan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
26.47 /
1.18
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
22.500,
25.140,
29.090,
66.53,
79.28,
79.57
|
R / Rfree (%)
|
9.9 /
13.8
|
Other elements in 3i5l:
The structure of Allosteric Modulation of Dna By Small Molecules also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Allosteric Modulation of Dna By Small Molecules
(pdb code 3i5l). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the
Allosteric Modulation of Dna By Small Molecules, PDB code: 3i5l:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
Calcium binding site 1 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 1 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca601
b:5.5
occ:1.00
|
O
|
A:HOH116
|
2.4
|
7.1
|
1.0
|
O
|
B:HOH137
|
2.4
|
7.3
|
1.0
|
O
|
A:HOH117
|
2.4
|
7.4
|
1.0
|
O
|
A:HOH427
|
2.4
|
5.8
|
1.0
|
O
|
A:HOH191
|
2.4
|
8.1
|
1.0
|
O6
|
A:DG10
|
2.5
|
5.1
|
1.0
|
C6
|
A:DG10
|
3.5
|
5.4
|
1.0
|
N4
|
B:DC1
|
4.0
|
4.1
|
0.5
|
N7
|
A:DG10
|
4.2
|
5.9
|
1.0
|
C5
|
A:DG10
|
4.2
|
5.8
|
1.0
|
N4
|
B:DC1
|
4.3
|
3.7
|
0.5
|
N7
|
A:DG9
|
4.4
|
4.9
|
1.0
|
O
|
A:HOH218
|
4.5
|
16.5
|
1.0
|
O
|
A:HOH161
|
4.5
|
14.3
|
1.0
|
O
|
A:HOH138
|
4.6
|
8.9
|
1.0
|
N1
|
A:DG10
|
4.6
|
4.8
|
1.0
|
O
|
B:HOH240
|
4.7
|
24.4
|
1.0
|
O
|
A:HOH144
|
4.8
|
12.3
|
1.0
|
C8
|
A:DG9
|
4.9
|
5.3
|
1.0
|
C4
|
B:DC1
|
4.9
|
3.4
|
0.5
|
|
Calcium binding site 2 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 2 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca602
b:5.9
occ:1.00
|
O
|
B:HOH141
|
2.2
|
18.8
|
1.0
|
OP2
|
B:DT8
|
2.3
|
6.4
|
1.0
|
O
|
B:HOH120
|
2.3
|
11.8
|
1.0
|
O
|
B:HOH114
|
2.4
|
10.4
|
1.0
|
O
|
B:HOH166
|
2.4
|
9.4
|
1.0
|
P
|
B:DT8
|
3.6
|
4.8
|
1.0
|
OP1
|
B:DT8
|
4.1
|
6.9
|
1.0
|
O
|
B:HOH260
|
4.3
|
17.7
|
1.0
|
O3'
|
B:DC7
|
4.3
|
5.0
|
1.0
|
O
|
B:HOH267
|
4.3
|
18.1
|
1.0
|
C3'
|
B:DC7
|
4.4
|
4.5
|
1.0
|
O
|
B:HOH160
|
4.5
|
10.4
|
1.0
|
O
|
B:HOH147
|
4.5
|
8.8
|
1.0
|
O5'
|
B:DT8
|
4.7
|
4.5
|
1.0
|
O
|
B:HOH305
|
4.9
|
24.0
|
1.0
|
|
Calcium binding site 3 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 3 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca603
b:5.1
occ:1.00
|
OP1
|
B:DA3
|
2.3
|
5.0
|
1.0
|
O
|
B:HOH139
|
2.4
|
7.4
|
1.0
|
O
|
B:HOH125
|
2.4
|
8.5
|
1.0
|
O
|
B:HOH135
|
2.4
|
8.5
|
1.0
|
O
|
B:HOH110
|
2.4
|
6.8
|
1.0
|
O
|
B:HOH129
|
2.4
|
8.6
|
1.0
|
O
|
B:HOH115
|
2.5
|
7.3
|
1.0
|
P
|
B:DA3
|
3.8
|
4.3
|
1.0
|
O
|
B:HOH121
|
4.4
|
8.9
|
1.0
|
C5'
|
B:DA3
|
4.4
|
4.9
|
1.0
|
O5'
|
B:DA3
|
4.5
|
4.5
|
1.0
|
O3'
|
B:DC2
|
4.6
|
4.3
|
0.5
|
O
|
B:HOH200
|
4.6
|
15.6
|
1.0
|
OP2
|
B:DA3
|
4.6
|
4.7
|
1.0
|
O
|
B:HOH127
|
4.6
|
9.8
|
1.0
|
O
|
B:HOH188
|
4.7
|
16.0
|
1.0
|
O3'
|
B:DC2
|
4.7
|
4.3
|
0.5
|
O
|
B:HOH393
|
4.7
|
20.9
|
1.0
|
|
Calcium binding site 4 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 4 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca604
b:23.8
occ:0.50
|
CA
|
B:CA604
|
0.0
|
23.8
|
0.5
|
CA
|
B:CA604
|
1.7
|
19.9
|
0.5
|
O
|
B:HOH334
|
2.3
|
18.2
|
1.0
|
O
|
B:HOH160
|
2.8
|
10.4
|
1.0
|
O2
|
B:1P1500
|
2.8
|
6.0
|
1.0
|
O
|
B:HOH231
|
3.0
|
16.4
|
1.0
|
C8
|
B:1P1500
|
3.4
|
6.2
|
1.0
|
C5'
|
B:DC7
|
3.7
|
5.4
|
1.0
|
C12
|
B:1P1500
|
3.9
|
4.3
|
1.0
|
C4'
|
B:DC7
|
4.1
|
4.7
|
1.0
|
N3
|
B:1P1500
|
4.2
|
5.4
|
1.0
|
C7
|
B:1P1500
|
4.2
|
4.6
|
1.0
|
O
|
B:HOH166
|
4.3
|
9.4
|
1.0
|
C9
|
B:1P1500
|
4.4
|
7.9
|
1.0
|
C15
|
B:1P1500
|
4.4
|
8.0
|
1.0
|
O
|
B:HOH402
|
4.5
|
26.5
|
1.0
|
N4
|
B:1P1500
|
4.5
|
4.1
|
1.0
|
O
|
B:HOH319
|
4.6
|
28.0
|
1.0
|
O
|
B:HOH277
|
4.8
|
30.8
|
1.0
|
O3'
|
B:DC7
|
4.8
|
5.0
|
1.0
|
OP1
|
B:DC7
|
4.9
|
6.8
|
1.0
|
O5'
|
B:DC7
|
4.9
|
4.7
|
1.0
|
C3'
|
B:DC7
|
5.0
|
4.5
|
1.0
|
|
Calcium binding site 5 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 5 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 5 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca604
b:19.9
occ:0.50
|
CA
|
B:CA604
|
0.0
|
19.9
|
0.5
|
CA
|
B:CA604
|
1.7
|
23.8
|
0.5
|
O
|
B:HOH160
|
2.7
|
10.4
|
1.0
|
O
|
B:HOH334
|
2.7
|
18.2
|
1.0
|
O
|
A:HOH292
|
3.5
|
28.6
|
1.0
|
O
|
B:HOH319
|
3.9
|
28.0
|
1.0
|
C9
|
B:1P1500
|
3.9
|
7.9
|
1.0
|
C8
|
B:1P1500
|
4.0
|
6.2
|
1.0
|
O2
|
B:1P1500
|
4.1
|
6.0
|
1.0
|
O
|
B:HOH231
|
4.2
|
16.4
|
1.0
|
O
|
B:HOH221
|
4.2
|
20.6
|
1.0
|
N3
|
B:1P1500
|
4.3
|
5.4
|
1.0
|
O
|
B:HOH402
|
4.4
|
26.5
|
1.0
|
O
|
B:HOH166
|
4.6
|
9.4
|
1.0
|
|
Calcium binding site 6 out
of 6 in 3i5l
Go back to
Calcium Binding Sites List in 3i5l
Calcium binding site 6 out
of 6 in the Allosteric Modulation of Dna By Small Molecules
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 6 of Allosteric Modulation of Dna By Small Molecules within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca605
b:10.1
occ:1.00
|
OP1
|
B:DT8
|
2.3
|
6.9
|
1.0
|
O
|
B:HOH206
|
2.3
|
18.3
|
1.0
|
O
|
B:HOH212
|
2.3
|
19.1
|
1.0
|
O
|
B:HOH173
|
2.3
|
20.1
|
1.0
|
O
|
B:HOH126
|
2.4
|
11.2
|
1.0
|
O
|
B:HOH221
|
2.5
|
20.6
|
1.0
|
P
|
B:DT8
|
3.7
|
4.8
|
1.0
|
O
|
B:HOH114
|
4.1
|
10.4
|
1.0
|
O5'
|
B:DT8
|
4.2
|
4.5
|
1.0
|
C5'
|
B:DT8
|
4.2
|
5.4
|
1.0
|
O
|
B:HOH333
|
4.3
|
19.1
|
1.0
|
O
|
B:HOH211
|
4.5
|
17.3
|
1.0
|
O
|
B:HOH201
|
4.5
|
11.7
|
1.0
|
O
|
B:HOH160
|
4.5
|
10.4
|
1.0
|
OP2
|
B:DT8
|
4.5
|
6.4
|
1.0
|
O3'
|
B:DC7
|
4.6
|
5.0
|
1.0
|
O
|
B:HOH255
|
4.6
|
25.9
|
1.0
|
O
|
B:HOH260
|
4.7
|
17.7
|
1.0
|
C9
|
B:1P1500
|
4.9
|
7.9
|
1.0
|
O1
|
B:1P1500
|
4.9
|
5.3
|
1.0
|
|
Reference:
D.M.Chenoweth,
P.B.Dervan.
Allosteric Modulation of Dna By Small Molecules Proc.Natl.Acad.Sci.Usa V. 106 13175 2009.
ISSN: ISSN 0027-8424
PubMed: 19666554
DOI: 10.1073/PNAS.0906532106
Page generated: Sat Jul 13 11:23:24 2024
|