8BN1

The structures of Ace2 in complex with bicyclic peptide inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Processed angiotensin-converting enzyme 2	polymer	609	70587.2	2	UniProt (Q9BYF1) Pfam (PF01401)	Homo sapiens (human)
2	C, D (C, D)	ALA-CYS-VAL-ARG-SER-4PH-CYS-SER-SER-LEU-LEU-PRO-ARG-ILE-HIS-CYS-ALA-NH2	polymer	18	1878.3	2		synthetic construct
3	E, F, G (A, B)	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
4	H, I (C, D)	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one	non-polymer		492.0	2	Chemie (LFI)
5	J, K, L, M (A, B, C, D)	water	water		18.0	77	Chemie (HOH)

Sequence modifications

A, B: 19 - 615 (UniProt: Q9BYF1)

PDB	External Database	Details
Gly 18	-	expression tag
Ser 616	-	expression tag
Ser 617	-	expression tag
Pro 618	-	expression tag
His 619	-	expression tag
His 620	-	expression tag
His 621	-	expression tag
His 622	-	expression tag
His 623	-	expression tag
His 624	-	expression tag
His 625	-	expression tag
His 626	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	144931.0
Non-Polymers*	Number of molecules	5
	Total formula weight	1180.2
All*	Total formula weight	146111.2

*Water molecules are not included.