2026-06-27_00000219|ligand|9VMZ

Crystal structure of Broccoli aptamer in with BI; X-ray diffraction 2.44Å

RNA #1 49 bases

Raw Sequence ...

GGGACGGUCGGGUCCAGAUAUUCGUAUCUGUCGAGUAGAGUGUGGGCUC

Canonical Sequence ...

GGGACGGUCGGGUCCAGAUAUUCGUAUCUGUCGAGUAGAGUGUGGGCUC

Non polymer #2 A1EST

InChI=1S/C19H14F2N4O2/c1-10-24-16(7-11-5-13(20)18(26)14(21)6-11)19(27)25(10)8-12-3-2-4-15-17(12)23-9-22-15/h2-7,9,26H,8H2,1H3,(H,22,23)/b16-7-

SMILES: CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1Cc3cccc4c3[nH]cn4

CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1Cc3cccc4c3[nH]cn4

Non polymer #3 GTP

InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

SMILES: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

Non polymer #4 K

InChI=1S/K/q+1

SMILES: [K+]

[K+]

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Biounit #1 homo-dimer

Reference