8S6M

SARS-CoV-2 BQ.1.1 RBD bound to the S2V29 and the S2H97 Fab fragments

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (H)	S2V29 Fab heavy chain	polymer	226	24194.2	1		Homo sapiens
2	B (R)	Spike protein S1	polymer	269	30160.8	1	UniProt (P0DTC2) Pfam (PF09408)	Severe acute respiratory syndrome coronavirus 2
3	C (I)	S2H97 Fab heavy chain	polymer	223	24174.1	1		Homo sapiens
4	D (L)	S2V29 Fab light chain	polymer	216	22993.3	1		Homo sapiens
5	E (M)	S2H97 Fab light chain	polymer	218	22935.2	1		Homo sapiens
6	F, G, H, I, K... (H, R, I, L, M)	1,2-ETHANEDIOL	non-polymer		62.1	9	Chemie (EDO)
7	J (R)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
8	N (L)	NICKEL (II) ION	non-polymer		58.7	1	Chemie (NI)
9	Q (M)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
10	R, S, T, U, V (H, R, I, L, M)	water	water		18.0	770	Chemie (HOH)

Sequence modifications

R: 328 - 531 (UniProt: P0DTC2)

PDB	External Database	Details
Met 309	-	initiating methionine
Glu 310	-	expression tag
Trp 311	-	expression tag
Ser 312	-	expression tag
Trp 313	-	expression tag
Val 314	-	expression tag
Phe 315	-	expression tag
Leu 316	-	expression tag
Phe 317	-	expression tag
Phe 318	-	expression tag
Leu 319	-	expression tag
Ser 320	-	expression tag
Val 321	-	expression tag
Thr 322	-	expression tag
Thr 323	-	expression tag
Gly 324	-	expression tag
Val 325	-	expression tag
His 326	-	expression tag
Ser 327	-	expression tag
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 532	-	expression tag
Ser 533	-	expression tag
Leu 534	-	expression tag
Val 535	-	expression tag
Pro 536	-	expression tag
Arg 537	-	expression tag
Gly 538	-	expression tag
Ser 539	-	expression tag
Ser 540	-	expression tag
Ala 541	-	expression tag
Trp 542	-	expression tag
Ser 543	-	expression tag
His 544	-	expression tag
Pro 545	-	expression tag
Gln 546	-	expression tag
Phe 547	-	expression tag
Glu 548	-	expression tag
Lys 549	-	expression tag
Gly 550	-	expression tag
Gly 551	-	expression tag
Gly 552	-	expression tag
Ser 553	-	expression tag
Gly 554	-	expression tag
Gly 555	-	expression tag
Gly 556	-	expression tag
Ser 557	-	expression tag
Gly 558	-	expression tag
Gly 559	-	expression tag
Ser 560	-	expression tag
Ala 561	-	expression tag
Trp 562	-	expression tag
Ser 563	-	expression tag
His 564	-	expression tag
Pro 565	-	expression tag
Gln 566	-	expression tag
Phe 567	-	expression tag
Glu 568	-	expression tag
Lys 569	-	expression tag
His 570	-	expression tag
His 571	-	expression tag
His 572	-	expression tag
His 573	-	expression tag
His 574	-	expression tag
His 575	-	expression tag
His 576	-	expression tag
His 577	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	124457.6
Non-Polymers*	Number of molecules	12
	Total formula weight	960.7
All*	Total formula weight	125418.3

*Water molecules are not included.