2024-08-31_00000099|ligand|8TWH

Crystal structure of (GGGTT)3GGG G-quadruplex in complex with small molecule ligand RHPS4; X-ray diffraction 2.47Å

DNA #1 18 bases

Raw Sequence ...

(DG)(DG)(DG)(DT)(DT)(DG)(DG)(DG)(DT)(DT)(DG)(DG)(DG)(DT)(DT)(DG)(DG)(DG)

Canonical Sequence ...

GGGTTGGGTTGGGTTGGG

Non polymer #2 K

InChI=1S/K/q+1

InChI=1S/K/q+1

SMILES: [K+]

[K+]

Non polymer #3 LG1

InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1

InChI=1S/C22H17F2N2/c1-12-8-16-15-10-13(23)4-6-18(15)26(3)22-17-11-14(24)5-7-19(17)25(2)20(9-12)21(16)22/h4-11H,1-3H3/q+1

SMILES: Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F

Cc1cc2c3cc(ccc3[n+](c-4c2c(c1)N(c5c4cc(cc5)F)C)C)F

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Biounit #5 monomer

Biounit #6 monomer

Biounit #7 monomer

Biounit #8 monomer

Biounit #9 monomer

Biounit #10 monomer

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Model

Reference100%

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