Molecular Dynamics Simulations - Figure 6

FIGURE 6

                   -9  -5       +5  +9
(a)             5' CCAGAACATCGATGTTCTG  3'
                3'  GTCTTGTAGCTACAAGACC 5'
                   +9  +5       -5  -9

(b) -190 5'  1 GTTTTTGGTTACAAACTGTTCTTAAAACG 29 3' -162
         3' 58 CAAAAACCAATGTTTGACAAGAATTTTGC 30 5' 

(c)       -184 5'  7 GGTTACAAACTGTTCTT 23 3' -168
               3' 52 CCAATGTTTGACAAGAA 36 5'  

(a) A schematic of the synthetic 18 bp GRE used in the X-ray structural determination of a GR DBD/GRE co-crystal, Luisi et al. (12). The nucleotides are numbered as reported by Luisi et al. (12). The left and right DNA major groove half site recognition motifs are shown in bold type.
(b) A schematic of a 29 bp MMTPRGR1 GRE and flanking regions used in our solvated 10 Angstrom water layer model, numbered with the 5' sense strand reading left to right, starting at - 190 upstream from the mouse mammary tumor virus (MMTV) transcription start site and ending at -162 = 1 to 29. The antisense strand reads right to left from -162 to -199 = 30 to 58. The left and right DNA major groove half site recognition motifs are shown in bold type.
c) A schematic of a 17 bp MMTPRGR1 GRE used in our 80 Angstrom water droplet and 10 Angstrom water layer GR DBD/17 bp GRE models, numbered with the 5' sense strand reading left to right, starting at -184 upstream from the MMTV transcription start site and ending at -168 = 7 to 23. The antisense strand reads right to left from -168 to -184 = 36 to 52. The left and right half site recognition motifs are shown in bold type.