9CCJ

Dissecting human monoclonal antibody responses from mRNA and protein-based booster vaccinations against XBB1.5 SARS-CoV-2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (H)	M2 Fab Heavy Chain	polymer	222	23723.7	1		Homo sapiens
2	B (L)	M2 Fab Light Chain	polymer	212	22565.8	1		Homo sapiens
3	C (A)	Spike glycoprotein	polymer	1229	136398.3	1	UniProt (P0DTC2) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 2019-nCoV COVID-19 virus)	S glycoprotein,E2,Peplomer protein
4	D (B)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G15407YE)
5	E (C)	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	F, G, H (A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	3	Chemie (NAG)

Sequence modifications

A: 14 - 1204 (UniProt: P0DTC2)

PDB	External Database	Details
Ile 19	Thr 19	variant
-	Leu 24	variant
-	Pro 25	variant
-	Pro 26	variant
Ser 24	Ala 27	variant
Ala 80	Val 83	variant
Asp 139	Gly 142	variant
-	Tyr 144	variant
Gln 142	His 146	variant
Glu 179	Gln 183	variant
Glu 209	Val 213	variant
Val 248	Gly 252	variant
Ile 303	Thr 307	conflict
His 335	Gly 339	variant
Thr 342	Arg 346	variant
Ile 364	Leu 368	variant
Phe 367	Ser 371	variant
Pro 369	Ser 373	variant
Phe 371	Ser 375	variant
Ala 372	Thr 376	variant
Asn 401	Asp 405	variant
Ser 404	Arg 408	variant
Asn 413	Lys 417	variant
Lys 436	Asn 440	variant
Pro 441	Val 445	variant
Ser 442	Gly 446	variant
Phe 451	Leu 455	conflict
Leu 452	Phe 456	conflict
Lys 456	Asn 460	variant
Val 471	Ala 475	conflict
Asn 473	Ser 477	variant
Lys 474	Thr 478	variant
Ala 480	Glu 484	variant
Pro 482	Phe 486	variant
Ser 486	Phe 490	variant
Arg 494	Gln 498	variant
Tyr 497	Asn 501	variant
His 501	Tyr 505	variant
Gly 610	Asp 614	variant
Tyr 651	His 655	variant
Lys 675	Asn 679	variant
His 677	Pro 681	variant
Gly 678	Arg 682	engineered mutation
Ser 679	Arg 683	engineered mutation
Ser 681	Arg 685	engineered mutation
Lys 760	Asn 764	variant
Tyr 792	Asp 796	variant
Pro 813	Phe 817	engineered mutation
Pro 888	Ala 892	engineered mutation
Pro 895	Ala 899	engineered mutation
Pro 938	Ala 942	engineered mutation
His 950	Gln 954	variant
Lys 965	Asn 969	variant
Pro 982	Lys 986	engineered mutation
Pro 983	Val 987	engineered mutation
Gly 1205	-	expression tag
Ser 1206	-	expression tag
Gly 1207	-	expression tag
Tyr 1208	-	expression tag
Ile 1209	-	expression tag
Pro 1210	-	expression tag
Glu 1211	-	expression tag
Ala 1212	-	expression tag
Pro 1213	-	expression tag
Arg 1214	-	expression tag
Asp 1215	-	expression tag
Gly 1216	-	expression tag
Gln 1217	-	expression tag
Ala 1218	-	expression tag
Tyr 1219	-	expression tag
Val 1220	-	expression tag
Arg 1221	-	expression tag
Lys 1222	-	expression tag
Asp 1223	-	expression tag
Gly 1224	-	expression tag
Glu 1225	-	expression tag
Trp 1226	-	expression tag
Val 1227	-	expression tag
Leu 1228	-	expression tag
Leu 1229	-	expression tag
Ser 1230	-	expression tag
Thr 1231	-	expression tag
Phe 1232	-	expression tag
Leu 1233	-	expression tag
Gly 1234	-	expression tag
Arg 1235	-	expression tag
Ser 1236	-	expression tag
Leu 1237	-	expression tag
Glu 1238	-	expression tag
Val 1239	-	expression tag
Leu 1240	-	expression tag
Phe 1241	-	expression tag
Gln 1242	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	182687.8
Branched	Number of molecules	2
	Total formula weight	1010.9
Non-Polymers*	Number of molecules	3
	Total formula weight	663.6
All*	Total formula weight	184362.4

*Water molecules are not included.