7XWA

Crystal structure of the receptor binding domain of SARS-CoV-2 Omicron BA.4/5 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, C	Processed angiotensin-converting enzyme 2	polymer	608	70485.1	2	UniProt (Q9BYF1) Pfam (PF01401) In PDB	Homo sapiens (human)
2	B, D	Spike protein S1	polymer	234	26369.9	2	UniProt (P0DTC2) Pfam (PF09408) In PDB	Severe acute respiratory syndrome coronavirus 2
3	E, G, M	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	3	In PDB GlyTouCan (G42666HT)
4	F, I, J	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)
5	K	alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		748.7	1	In PDB GlyTouCan (G22573RC)
6	O	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		748.7	1	In PDB GlyTouCan (G81315DD)
7	A, C	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
8	A, C	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)

Sequence modifications

A, C: 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, D: 322 - 536 (UniProt: P0DTC2)

PDB	External Database	Details
Leu 312	-	expression tag
Leu 313	-	expression tag
Met 314	-	expression tag
Gly 315	-	expression tag
Cys 316	-	expression tag
Val 317	-	expression tag
Ala 318	-	expression tag
Glu 319	-	expression tag
Thr 320	-	expression tag
Gly 321	-	expression tag
Asp 339	Gly 339	engineered mutation
Phe 371	Ser 371	engineered mutation
Pro 373	Ser 373	engineered mutation
Phe 375	Ser 375	engineered mutation
Ala 376	Thr 376	engineered mutation
Asn 405	Asp 405	engineered mutation
Ser 408	Arg 408	engineered mutation
Asn 417	Lys 417	engineered mutation
Lys 440	Asn 440	engineered mutation
Arg 452	Leu 452	engineered mutation
Asn 477	Ser 477	engineered mutation
Lys 478	Thr 478	engineered mutation
Ala 484	Glu 484	engineered mutation
Val 486	Phe 486	engineered mutation
Arg 498	Gln 498	engineered mutation
Tyr 501	Asn 501	engineered mutation
His 505	Tyr 505	engineered mutation
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	4
	Total formula weight	193709.9
Branched	Number of molecules	8
	Total formula weight	4530.2
Non-Polymers*	Number of molecules	5
	Total formula weight	794.4
All*	Total formula weight	199034.6

*Water molecules are not included.