3. A- and В- DNA forms. RNA structure

Task 1

Using fiber program from 3DNA package, 3 structual forms of the DNA sequence GATC (repeated 5 times) were obtained. Download .pdb files: A-NDA form, B-DNA form , Z-DNA form .

Task 2

Let's look at the B-DNA from and the location of certain thymine in space (Fig.3). It was determined which atoms are directed towards the major or minor groove (Fig.2). Towards the major groove: C7, C5, C4, O4. Towards the minor groove: O2, C2, N1.

Fig.2. Selected thymine formula: atoms colored in red located towards the major group, atoms colored blue - towards the minor groove.
Fig.1. Three structural froms of DNA generated by fiber: A-DNA, B-DNA, Z-DNA.
Fig.3. Spatial arrangement of the thymine.
Fig.4. Comparison of the DNA-B from task 1 and experimental DNA-B form (PDB ID: 1bna).
Fig.5. Width of major and minor grooves of DNA-A.
Fig.6. Length of one turn of DNA-A helix.
Fig.7. Width of major and minor grooves of DNA-B.
Fig.8. Length of one turn of DNA-B helix.
Fig.9. Width of major and minor grooves of DNA-Z.

A visual comparison of the experimental DNA-B form and DNA-B from task 1 was made (Fig.4) The helix pitch (Å), the nuber of nucleotides per turn, and the widths of the major and minor group were also found for each DNA from (Fig.5-9). The results are present in the table below (Table 1):

Table 1. Сharacteristics of DNA-A, -B and -Z forms.
A-DNA from B-DNA from Z-DNA from
Spiral type Right Right Left
Spiral pitch (Å) 28.0 33.8 43.5
Number of bases per turn 11 10 12
Width of major groove (Å) 17.0 (A/DA`34-B/DG`9) 17.2 (A/DA`34-B/DC`4) 18.3 (A/DC`4-B/DC`14)
Width of minor groove (Å) 8.0 (A/DA`12-B/DG`9) 11.7 (A/DA`26-B/DG`9) 7.2 (A/DG`31-B/DG`13)

Task 3

Ex. 2. tRNA structure

Using find_pair and analyze commands of 3DNA package, the 1h3e_old.out file was received. It contains structure data including table of paired nucleotides, which form stems in the secondary structure of this tRNA.

Here (Fig.10) we can see that our RNA have several stems. The first stem formed by 1-7 (and 72-66 complementary to them) nucleotides. Second - by 49-53 (compl. 65-61). Third - by 40-44 (compl. 30-26). And the fourth - by 10-14 (compl. 25-21).

All canonical nucleotides pairs that are not included into stem structure can be cosidered as additional stabilizing structures:

13 (0.004) ....>B:..54_:[5MU]t-**--a[1MA]:..58_:B<.... (0.006) |
14 (0.045) ....>B:..55_:[PSU]P-**+-G[..G]:..18_:B<.... (0.004) x
15 (0.009) ....>B:..36_:[..A]A-**--U[..U]:..33_:B<.... (0.007) |
16 (0.010) ....>B:..37_:[..A]A-**--C[..C]:..32_:B<.... (0.004) |
17 (0.006) ....>B:..39_:[..A]A-----U[..U]:..31_:B<.... (0.007) |
28 (0.008) ....>B:..15_:[..G]G-**+-C[..C]:..48_:B<.... (0.006) x
29 (0.005) ....>B:..19_:[..G]G-----C[..C]:..56_:B<.... (0.005) +
30 (0.015) ....>B:..20B:[..A]A-**--U[..U]:..47H:B<.... (0.009) |
31 (0.010) ....>B:..45_:[..G]G-----C[..C]:..47G:B<.... (0.002) |
32 (0.006) ....>B:..46_:[..G]G-----C[..C]:..47F:B<.... (0.004) |
33 (0.006) ....>B:..47_:[..C]C-----G[..G]:..47E:B<.... (0.005) x
34 (0.011) ....>B:..47A:[..G]G-**--U[..U]:..47B:B<.... (0.004) +

This structure contains 10 non-Watson-Crick base pairs:
54[5MU]t—a[1MA]58
55[PSU]P—G[..G]18
36[..A]A—U[..U]33
37[..A]A—C[..C]32
44[..U]U—G[..G]26
13[..G]G—A[..A]22
14[..A]A—A[..A]21
15[..G]—C[..C]48
20B[..A]—U[..U]47H
47A[..G]—U[..U]47B

Fig.10. Table of base pairs for tRNA (PDB ID:1H3E).