9BJ3

Structure of the SARS-CoV-2 S 6P trimer complex with the human neutralizing antibody Fab fragment, C1596

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, I (A, B, S)	Spike glycoprotein	polymer	1271	141157.4	3	UniProt (P0DTC2) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2)	S glycoprotein,E2,Peplomer protein
2	C, E, G (C, E, H)	C1596 Fab Heavy Chain	polymer	240	25569.7	3		Homo sapiens (human)
3	D, F, H (D, F, L)	C1596 Light Chain	polymer	215	23344.9	3		Homo sapiens (human)
4	BA, CA, DA, FA, GA... (b, c, d, f, g...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	21	In PDB GlyTouCan (G42666HT)
5	EA, K, U (e, I, U)	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	3	In PDB GlyTouCan (G81315DD)
6	AA, JA, KA, P, Q... (a, j, k, O, P...)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	6	In PDB GlyTouCan (G15407YE)
7	AB, BB, CB, DB, EB... (S, A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	18	Chemie (NAG)

Sequence modifications

A, B, S: 1 - 1213 (UniProt: P0DTC2)

PDB	External Database	Details
-	Arg 682	deletion
-	Arg 683	deletion
-	Ala 684	deletion
Ala 685	Arg 685	conflict
Pro 817	Phe 817	engineered mutation
Pro 892	Ala 892	engineered mutation
Pro 899	Ala 899	engineered mutation
Pro 942	Ala 942	engineered mutation
Pro 986	Lys 986	engineered mutation
Pro 987	Val 987	engineered mutation
Ser 1214	-	expression tag
Gly 1215	-	expression tag
Arg 1216	-	expression tag
Leu 1217	-	expression tag
Val 1218	-	expression tag
Pro 1219	-	expression tag
Arg 1220	-	expression tag
Gly 1221	-	expression tag
Ser 1222	-	expression tag
Pro 1223	-	expression tag
Gly 1224	-	expression tag
Ser 1225	-	expression tag
Gly 1226	-	expression tag
Tyr 1227	-	expression tag
Ile 1228	-	expression tag
Pro 1229	-	expression tag
Glu 1230	-	expression tag
Ala 1231	-	expression tag
Pro 1232	-	expression tag
Arg 1233	-	expression tag
Asp 1234	-	expression tag
Gly 1235	-	expression tag
Gln 1236	-	expression tag
Ala 1237	-	expression tag
Tyr 1238	-	expression tag
Val 1239	-	expression tag
Arg 1240	-	expression tag
Lys 1241	-	expression tag
Asp 1242	-	expression tag
Gly 1243	-	expression tag
Glu 1244	-	expression tag
Trp 1245	-	expression tag
Val 1246	-	expression tag
Leu 1247	-	expression tag
Leu 1248	-	expression tag
Ser 1249	-	expression tag
Thr 1250	-	expression tag
Phe 1251	-	expression tag
Leu 1252	-	expression tag
Gly 1253	-	expression tag
His 1254	-	expression tag
His 1255	-	expression tag
His 1256	-	expression tag
His 1257	-	expression tag
His 1258	-	expression tag
His 1259	-	expression tag
Gly 1260	-	expression tag
Leu 1261	-	expression tag
Asn 1262	-	expression tag
Asp 1263	-	expression tag
Ile 1264	-	expression tag
Phe 1265	-	expression tag
Glu 1266	-	expression tag
Ala 1267	-	expression tag
Gln 1268	-	expression tag
Lys 1269	-	expression tag
Ile 1270	-	expression tag
Glu 1271	-	expression tag
Trp 1272	-	expression tag
His 1273	-	expression tag
Glu 1274	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	9
	Total formula weight	570216.0
Branched	Number of molecules	30
	Total formula weight	14677.7
Non-Polymers*	Number of molecules	18
	Total formula weight	3981.7
All*	Total formula weight	588875.5

*Water molecules are not included.