2025-01-18_00000252|ligand|9FT8

Crystal structure of d(CGTGAATTCACG) with HT1; X-ray diffraction 1.90Å

DNA #1 12 bases

Raw Sequence ...

(DC)(DG)(DT)(DG)(DA)(DA)(DT)(DT)(DC)(DA)(DC)(DG)

Canonical Sequence ...

CGTGAATTCACG

Non polymer #2 CL

InChI=1S/ClH/h1H/p-1

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #3 HT1

InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)

InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)

SMILES: CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C

CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CCN(CC6)C

Non polymer #4 MG

InChI=1S/Mg/q+2

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 homo-dimer

Reference