8STI: Human STING with agonist XMT-1616

human STING with agonist XMT-1616. Determined by X-ray diffraction at 1.72 Å resolution. Released 26 Jul 2023.

Method: X-ray diffraction
Resolution: 1.72 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,659
Mol. weight: 22.24 kDa
Ligands: WX8
Released: 26 Jul 2023

Explore 8STI in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8STI contains 11 α-helices and 5 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 11 helices, 5 β-strands

Element	Residues	Length	Sheet
α-helix	155-163	9
α-helix	164-168	5
α-helix	169-184	16
α-helix	193-195	3
β-strand	198-203	6	1
β-strand	219-224	6	1
α-helix	225-227	3
β-strand	243-249	7	1
β-strand	252-261	10	1
α-helix	264-273	10
α-helix	275-277	3
α-helix	281-283	3
α-helix	284-301	18
α-helix	303-307	5
β-strand	309-314	6	1
α-helix	325-337	13

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Stimulator of interferon genes protein	A	protein	187	Homo sapiens	Q86WV6 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8STI_1 Stimulator of interferon genes protein (chains A)
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNL
SMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMS
QYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRH
LRQEEKE

Ligands and cofactors

ID	Name	Formula	Copies
WX8	3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-…	C36 H39 N11 O8	1

Primary citation

Discovery and Optimization of a STING Agonist Platform for Application in Antibody Drug Conjugates. Duvall, J.R., Thomas, J.D., Bukhalid, R.A. et al. J Med Chem (2023) 66:10715-10733. DOI 10.1021/acs.jmedchem.3c00907 · PubMed

Other PDB entries of the same protein (UniProt Q86WV6 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6MX3 1.36 Å, Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1
4EMT 1.5 Å, Crystal Structure of human STING bound to c-di-GMP
6UKZ 1.52 Å, STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 6
9CUD 1.53 Å, Human STING G230A/R293Q variant bound to diABZI-i
6UKU 1.68 Å, STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 3
7ZKU 1.7 Å, Crystal structure of human STING in complex with 3',3'-c-(2'F,2'dAMP-2'd<carba>GMP)
6MX0 1.73 Å, Crystal structure of human STING apoprotein (G230A, H232R, R293Q)
6UKM 1.74 Å, STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound MSA-2
9VZG 1.74 Å, Harnessing Noncovalent Dimerization Enables an Orally Active STING Agonist for…
6UL0 1.76 Å, STING C-terminal Domain Complexed with Non-cyclic Dinucleotide Compound 4
6XNP 1.77 Å, Crystal Structure of Human STING CTD complex with SR-717
7KW1 1.8 Å, Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3

Browse structure collections

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