8IF2

Crystal structure of the receptor binding domain of SARS-CoV-2 Omicron BQ.1.1 variant spike protein in complex with its receptor ACE2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Processed angiotensin-converting enzyme 2	polymer	608	70485.1	1	UniProt (Q9BYF1) Pfam (PF01401) In PDB	Homo sapiens (human)
2	B	Spike protein S1	polymer	224	25325.6	1	UniProt (P0DTC2) Pfam (PF09408) In PDB	Severe acute respiratory syndrome coronavirus 2
3	J, N, O	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	3	In PDB GlyTouCan (G15407YE)
4	K	alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		1235.1	1	In PDB GlyTouCan (G55220VL)
5	L	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
6	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
7	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
8		water	water		18.0	30	Chemie (HOH)

Sequence modifications

A: 19 - 617 (UniProt: Q9BYF1)

PDB	External Database	Details
Gly 618	-	expression tag
Thr 619	-	expression tag
Lys 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

B: 322 - 536 (UniProt: P0DTC2)

PDB	External Database	Details
Asp 339	Gly 339	variant
Thr 346	Arg 346	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
Thr 444	Lys 444	variant
Arg 452	Leu 452	variant
Lys 460	Asn 460	variant
Asn 477	Ser 477	variant
Lys 478	Thr 478	variant
Ala 484	Glu 484	variant
Val 486	Phe 486	variant
Arg 498	Gln 498	variant
Tyr 501	Asn 501	variant
His 505	Tyr 505	variant
Gly 537	-	expression tag
Thr 538	-	expression tag
Lys 539	-	expression tag
His 540	-	expression tag
His 541	-	expression tag
His 542	-	expression tag
His 543	-	expression tag
His 544	-	expression tag
His 545	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	95810.7
Branched	Number of molecules	5
	Total formula weight	3419.1
Non-Polymers*	Number of molecules	2
	Total formula weight	286.6
All*	Total formula weight	99516.4

*Water molecules are not included.