9L3I

Cryo-EM structure of SARS-CoV-2 BA.2.75 Spike Protein complex with a potent broad-spectrum macrocyclic peptide inhibitor 6L3-3P11K

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Spike glycoprotein	polymer	1120	124231.0	3	UniProt (P0DTC2)	Severe acute respiratory syndrome coronavirus 2	S glycoprotein,E2,Peplomer protein
2	D, E, F (Z, D, I)	TYR-ASP-PRO-28J-LEU-THR-PRO-LEU-GLY-PHE-LYS-CCS-GLY-NH2	polymer	14	1480.7	3		synthetic construct
3	G, H, I, J, K... (E, F, G, H, J...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	12	In PDB GlyTouCan (G42666HT)

Sequence modifications

A, B, C: 28 - 1144 (UniProt: P0DTC2)

PDB	External Database	Details
Thr 25	-	expression tag
Gln 26	-	expression tag
Ser 27	-	expression tag
Gly 100	Ile 100	conflict
Val 210	Ile 210	variant
Gly 213	Val 213	variant
His 339	Gly 339	variant
Phe 371	Ser 371	variant
Pro 373	Ser 373	variant
Phe 375	Ser 375	variant
Ala 376	Thr 376	variant
Asn 405	Asp 405	variant
Ser 408	Arg 408	variant
Asn 417	Lys 417	variant
Lys 440	Asn 440	variant
Ser 446	Gly 446	variant
Lys 460	Asn 460	variant
Asn 477	Ser 477	variant
Lys 478	Thr 478	variant
Ala 484	Glu 484	variant
Arg 498	Gln 498	variant
Tyr 501	Asn 501	variant
His 505	Tyr 505	variant
Gly 614	Asp 614	variant
Tyr 655	His 655	variant
Lys 764	Asn 764	variant
Tyr 796	Asp 796	variant
Pro 817	Phe 817	conflict
Pro 892	Ala 892	conflict
Pro 899	Ala 899	conflict
Pro 942	Ala 942	conflict
His 954	Gln 954	variant
Lys 969	Asn 969	variant
Pro 986	Lys 986	variant
Pro 987	Val 987	variant

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	377135.1
Branched	Number of molecules	12
	Total formula weight	5092.8
All*	Total formula weight	382227.9

*Water molecules are not included.