2025-04-26_00000245|ligand|9MP1

Crystal structure of mithramycin analogue MTM SA-7-methyl-Trp in complex with double-stranded DNA AGAGGCCTCT; X-ray diffraction 2.08Å

DNA #1 10 bases

Raw Sequence ...

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

Canonical Sequence ...

AGAGGCCTCT

Non polymer #2 A1BNK

InChI=1S/C62H84N2O24/c1-24-12-11-13-34-33(23-63-49(24)34)16-36(61(75)78-10)64-60(74)58(77-9)35-15-31-14-32-17-38(84-43-19-39(52(68)27(4)80-43)85-42-18-37(65)51(67)26(3)79-42)25(2)50(66)47(32)55(71)48(31)56(72)57(35)88-45-21-40(53(69)29(6)82-45)86-44-20-41(54(70)28(5)81-44)87-46-22-62(8,76)59(73)30(7)83-46/h11-14,17,23,26-30,35-37,39-46,51-54,57-59,63,65-71,73,76H,15-16,18-22H2,1-10H3,(H,64,74)/t26-,27-,28-,29-,30-,35-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+,57+,58+,59-,62+/m1/s1

InChI=1S/C62H84N2O24/c1-24-12-11-13-34-33(23-63-49(24)34)16-36(61(75)78-10)64-60(74)58(77-9)35-15-31-14-32-17-38(84-43-19-39(52(68)27(4)80-43)85-42-18-37(65)51(67)26(3)79-42)25(2)50(66)47(32)55(71)48(31)56(72)57(35)88-45-21-40(53(69)29(6)82-45)86-44-20-41(54(70)28(5)81-44)87-46-22-62(8,76)59(73)30(7)83-46/h11-14,17,23,26-30,35-37,39-46,51-54,57-59,63,65-71,73,76H,15-16,18-22H2,1-10H3,(H,64,74)/t26-,27-,28-,29-,30-,35-,36+,37-,39-,40-,41-,42+,43+,44+,45+,46+,51-,52-,53-,54+,57+,58+,59-,62+/m1/s1

SMILES: Cc1cccc2c1[nH]cc2C[C@@H](C(=O)OC)NC(=O)[C@H]([C@@H]3Cc4cc5cc(c(c(c5c(c4C(=O)[C@H]3O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O)O)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)O)OC

Cc1cccc2c1[nH]cc2C[C@@H](C(=O)OC)NC(=O)[C@H]([C@@H]3Cc4cc5cc(c(c(c5c(c4C(=O)[C@H]3O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)O)O)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O)O)OC

Non polymer #3 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #4 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 homo-dimer

Reference