6XNP: Human STING CTD complex with SR-717

Crystal Structure of Human STING CTD complex with SR-717. Determined by X-ray diffraction at 1.77 Å resolution. Released 26 Aug 2020.

Method: X-ray diffraction
Resolution: 1.77 Å
Organism: Homo sapiens
Chains: 2
Atoms: 3,484
Mol. weight: 44.14 kDa
Ligands: V67
Released: 26 Aug 2020

Explore 6XNP in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6XNP contains 22 α-helices and 14 β-strands across 2 chains. 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, 7 β-strands

Element	Residues	Length	Sheet
α-helix	155-163	9
α-helix	164-168	5
α-helix	169-171	3
α-helix	172-174	3
α-helix	175-185	11
α-helix	192-195	4
β-strand	198-203	6	1
α-helix	212-215	4
β-strand	219-224	6	1
α-helix	225-227	3
β-strand	228-232	5	2
β-strand	235-240	6	2
β-strand	243-249	7	1
β-strand	252-261	10	1
α-helix	265-270	6
α-helix	281-301	21
β-strand	309-314	6	1
α-helix	325-333	9

Chain B: 11 helices, 7 β-strands

Element	Residues	Length	Sheet
α-helix	155-163	9
α-helix	164-168	5
α-helix	169-183	15
α-helix	186-191	6
α-helix	193-195	3
β-strand	198-203	6	3
α-helix	212-215	4
β-strand	219-224	6	3
α-helix	225-227	3
β-strand	228-232	5	4
β-strand	235-240	6	4
β-strand	243-249	7	3
β-strand	252-261	10	3
α-helix	265-270	6
α-helix	280-301	22
β-strand	309-314	6	3
α-helix	320-322	3
α-helix	325-336	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Stimulator of interferon protein	A, B	protein	189	Homo sapiens	Q86WV6 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>6XNP_1 Stimulator of interferon protein (chains A, B)
GSVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNL
SMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMS
QYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRH
LRQEEKEEV

Ligands and cofactors

ID	Name	Formula	Copies
V67	4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid	C15 H9 F2 N5 O3	2

Water and common crystallization additives (EDO, GOL) are not listed.

Primary citation

Antitumor activity of a systemic STING-activating non-nucleotide cGAMP mimetic. Chin, E.N., Yu, C., Vartabedian, V.F. et al. Science (2020) 369:993-999. DOI 10.1126/science.abb4255 · 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)
8STI 1.72 Å, human STING with agonist XMT-1616
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
7KW1 1.8 Å, Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3

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