8BON

Structure of the SARS-CoV-2 spike glycoprotein in complex with the macrocyclic peptide S1B3inL1

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D, E (B, A, C)	Spike glycoprotein,Fibritin	polymer	1275	141048.7	3	UniProt (P0DTC2) UniProt (P10104) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2	S glycoprotein,E2,Peplomer protein,Collar protein,Whisker antigen control protein
2	B, C, F (E, D, F)	Macrocyclic peptide S1B3inL1	polymer	19	2252.6	3		synthetic construct
3	G, H, I, J, K... (G, H, I, J, K...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	13	In PDB GlyTouCan (G42666HT)
4	AA, BA, CA, DA, EA... (A, C, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	23	Chemie (NAG)

Sequence modifications

B, A, C: 14 - 1208 (UniProt: P0DTC2)

PDB	External Database	Details
Ala 682	Arg 682	variant
Ala 683	Arg 683	variant
Pro 817	Phe 817	variant
Pro 892	Ala 892	variant
Pro 899	Ala 899	variant
Pro 942	Ala 942	variant
Pro 986	Lys 986	engineered mutation
Pro 987	Val 987	engineered mutation
Gly 1209	-	linker
Ser 1210	-	linker

B, A, C: 1211 - 1237 (UniProt: P10104)

PDB	External Database	Details
Leu 1232	Phe 479	engineered mutation
Gly 1238	-	expression tag
Arg 1239	-	expression tag
Ser 1240	-	expression tag
Leu 1241	-	expression tag
Glu 1242	-	expression tag
Val 1243	-	expression tag
Leu 1244	-	expression tag
Phe 1245	-	expression tag
Gln 1246	-	expression tag
Gly 1247	-	expression tag
Pro 1248	-	expression tag
Gly 1249	-	expression tag
His 1250	-	expression tag
His 1251	-	expression tag
His 1252	-	expression tag
His 1253	-	expression tag
His 1254	-	expression tag
His 1255	-	expression tag
His 1256	-	expression tag
His 1257	-	expression tag
Ser 1258	-	expression tag
Ala 1259	-	expression tag
Trp 1260	-	expression tag
Ser 1261	-	expression tag
His 1262	-	expression tag
Pro 1263	-	expression tag
Gln 1264	-	expression tag
Phe 1265	-	expression tag
Glu 1266	-	expression tag
Lys 1267	-	expression tag
Gly 1268	-	expression tag
Gly 1269	-	expression tag
Gly 1270	-	expression tag
Ser 1271	-	expression tag
Gly 1272	-	expression tag
Gly 1273	-	expression tag
Gly 1274	-	expression tag
Gly 1275	-	expression tag
Ser 1276	-	expression tag
Gly 1277	-	expression tag
Gly 1278	-	expression tag
Ser 1279	-	expression tag
Ala 1280	-	expression tag
Trp 1281	-	expression tag
Ser 1282	-	expression tag
His 1283	-	expression tag
Pro 1284	-	expression tag
Gln 1285	-	expression tag
Phe 1286	-	expression tag
Glu 1287	-	expression tag
Lys 1288	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	429904.1
Branched	Number of molecules	13
	Total formula weight	5517.2
Non-Polymers*	Number of molecules	23
	Total formula weight	5087.8
All*	Total formula weight	440509.1

*Water molecules are not included.