2026-10-03_00000260|ligand|9X1J

Design and synthesis of novel STING agonist antibody- drug conjugates.; X-ray diffraction 1.55Å

Protein #1 190 residues (90% resolved)

Raw Sequence ...

KGNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDHAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKE

Canonical Sequence ...

KGNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDHAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKE

Non polymer #2 A1E2M

InChI=1S/C31H34FNO10Se/c1-4-17(31(38)39)10-21(34)26-13-18-11-23(22(40-2)14-25(18)44-26)42-8-5-9-43-30-24(41-3)12-19-15-33(16-20(19)29(30)32)27(35)6-7-28(36)37/h11-14,17H,4-10,15-16H2,1-3H3,(H,36,37)(H,38,39)/t17-/m0/s1

InChI=1S/C31H34FNO10Se/c1-4-17(31(38)39)10-21(34)26-13-18-11-23(22(40-2)14-25(18)44-26)42-8-5-9-43-30-24(41-3)12-19-15-33(16-20(19)29(30)32)27(35)6-7-28(36)37/h11-14,17H,4-10,15-16H2,1-3H3,(H,36,37)(H,38,39)/t17-/m0/s1

SMILES: CC[C@@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OCCCOc3c(cc4c(c3F)CN(C4)C(=O)CCC(=O)O)OC)C(=O)O

CC[C@@H](CC(=O)c1cc2cc(c(cc2[se]1)OC)OCCCOc3c(cc4c(c3F)CN(C4)C(=O)CCC(=O)O)OC)C(=O)O

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #4 MG

InChI=1S/Mg/q+2

SMILES: [Mg+2]

[Mg+2]

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #6 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 homo-dimer

Reference