8P01

Crystal structure of human STING ectodomain in complex with BI 7446, a potent cyclic dinucleotide STING agonist with broad-spectrum variant activity for the treatment of cancer

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Stimulator of interferon genes protein	polymer	248	28343.8	1	UniProt (Q86WV6) Pfam (PF15009)	Homo sapiens (human)	hSTING,Endoplasmic reticulum interferon stimulator,ERIS,Mediator of IRF3 activation,hMITA,Transmembrane protein 173
2	B (A)	3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one	non-polymer		693.5	1	Chemie (W78)
3	C (A)	water	water		18.0	30	Chemie (HOH)

Sequence modifications

A: 149 - 379 (UniProt: Q86WV6)

PDB	External Database	Details
Met 132	-	initiating methionine
His 133	-	expression tag
His 134	-	expression tag
His 135	-	expression tag
His 136	-	expression tag
His 137	-	expression tag
His 138	-	expression tag
His 139	-	expression tag
His 140	-	expression tag
Glu 141	-	expression tag
Asn 142	-	expression tag
Leu 143	-	expression tag
Tyr 144	-	expression tag
Phe 145	-	expression tag
Gln 146	-	expression tag
Ser 147	-	expression tag
Gly 148	-	expression tag
Arg 232	His 232	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	28343.8
Non-Polymers*	Number of molecules	1
	Total formula weight	693.5
All*	Total formula weight	29037.3

*Water molecules are not included.