9X9T

Local refinement of SARS-CoV-2 KP.3.1.1 RBD with BD57-2704 and AB2-122 Fab

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	BD57-2704 heavy chain	polymer	118	12691.2	1		Homo sapiens
2	B (B)	BD57-2704 light chain	polymer	108	11506.9	1		Homo sapiens
3	C (C)	AB2-122 heavy chain	polymer	118	13274.9	1		Homo sapiens
4	D (D)	AB2-122 light chain	polymer	107	11754.9	1		Homo sapiens
5	E (R)	Spike protein S1	polymer	183	20951.6	1	UniProt (P0DTC2)	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2)
6	F, G, H (R)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG) PubChem (24139)

Sequence modifications

R: 334 - 517 (UniProt: P0DTC2)

PDB	External Database	Details
His 339	Gly 339	variant
Thr 356	Lys 356	conflict
Phe 371	Ser 371	variant
Pro 373	Ser 373	variant
Phe 375	Ser 375	variant
Ala 376	Thr 376	variant
Lys 403	Arg 403	conflict
Asn 405	Asp 405	variant
Ser 408	Arg 408	variant
Asn 417	Lys 417	variant
Lys 440	Asn 440	variant
His 445	Val 445	conflict
Ser 446	Gly 446	variant
Asp 450	Asn 450	conflict
Trp 452	Leu 452	conflict
Ser 455	Leu 455	conflict
Leu 456	Phe 456	variant
Lys 460	Asn 460	variant
Asn 477	Ser 477	variant
Lys 478	Thr 478	variant
Lys 481	Asn 481	conflict
-	Val 483	deletion
Lys 484	Glu 484	variant
Pro 486	Phe 486	variant
Glu 493	Gln 493	conflict
Arg 498	Gln 498	variant
Tyr 501	Asn 501	variant
His 505	Tyr 505	variant

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	70179.5
Non-Polymers*	Number of molecules	3
	Total formula weight	663.6
All*	Total formula weight	70843.1

*Water molecules are not included.