7KW1: HSTING

Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3. Determined by X-ray diffraction at 1.8 Å resolution. Released 2 Jun 2021.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 1
Atoms: 1,628
Mol. weight: 27.86 kDa
Ligands: X4M
Released: 2 Jun 2021

Explore 7KW1 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7KW1 contains 10 α-helices and 7 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: 10 helices, 7 β-strands

Element	Residues	Length	Sheet
α-helix	154-163	10
α-helix	164-168	5
α-helix	169-185	17
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	263-273	11
α-helix	275-277	3
α-helix	281-299	19
β-strand	309-314	6	1
α-helix	325-333	9

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Stimulator of interferon genes protein	A	protein	243	Homo sapiens	Q86WV6 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7KW1_1 Stimulator of interferon genes protein (chains A)
GGSAPAEISAVCEKGNFNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQ
RLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGT
CVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQE
PADDSSFSLSQEVLRHLRQEEKEEVTVGSLKTSAVPSTSTMSQEPELLISGMEKPLPLRT
DFS

Ligands and cofactors

ID	Name	Formula	Copies
X4M	(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)…	C20 H25 N7 O10 P2 S2	1

Primary citation

Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route. Vyskocil, S., Cardin, D., Ciavarri, J. et al. J Med Chem (2021) 64:6902-6923. DOI 10.1021/acs.jmedchem.1c00374 · 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
6XNP 1.77 Å, Crystal Structure of Human STING CTD complex with SR-717

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