2026-10-24_00000378|ligand|9X99

Crystal structure of RhoBAST in complex with TMR-DN; X-ray diffraction 2.80Å

RNA #1 57 bases

Raw Sequence ...

(GDP)GAACCUCCGCCGAAAGGCGGUGAAGGAGAGGCGCAAGGUUAACCGCCUCAGGUUCC

Canonical Sequence ...

GGAACCUCCGCCGAAAGGCGGUGAAGGAGAGGCGCAAGGUUAACCGCCUCAGGUUCC

Non polymer #2 A1EZE

InChI=1S/C37H38N6O10/c1-40(2)24-6-10-28-33(21-24)53-34-22-25(41(3)4)7-11-29(34)35(28)27-9-5-23(19-30(27)37(45)46)36(44)39-14-16-52-18-17-51-15-13-38-31-12-8-26(42(47)48)20-32(31)43(49)50/h5-12,19-22,38H,13-18H2,1-4H3,(H-,39,44,45,46)/p+1

InChI=1S/C37H38N6O10/c1-40(2)24-6-10-28-33(21-24)53-34-22-25(41(3)4)7-11-29(34)35(28)27-9-5-23(19-30(27)37(45)46)36(44)39-14-16-52-18-17-51-15-13-38-31-12-8-26(42(47)48)20-32(31)43(49)50/h5-12,19-22,38H,13-18H2,1-4H3,(H-,39,44,45,46)/p+1

SMILES: CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)O)C(=O)NCCOCCOCCNc5ccc(cc5N(=O)=O)N(=O)=O

CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)O)C(=O)NCCOCCOCCNc5ccc(cc5N(=O)=O)N(=O)=O

Non polymer #3 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Biounit #1 monomer

Reference