7Y21

S-ECD (Omicron BA.5) in complex with PD of ACE2

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C (A, B, C)	Spike glycoprotein	polymer	1266	140633.7	3	UniProt (P0DTC2) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2	S glycoprotein,E2,Peplomer protein
2	D, E, F (D, F, H)	Processed angiotensin-converting enzyme 2	polymer	624	72040.0	3	UniProt (Q9BYF1) Pfam (PF01401)	Homo sapiens (human)
3	AA, BA, CA, DA, EA... (a, b, c, d, e...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	38	In PDB GlyTouCan (G42666HT)
4	AB, BB, CB, DB, EB... (B, C, D, A, F...)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	28	Chemie (NAG)

Sequence modifications

A, B, C: 3 - 1208 (UniProt: P0DTC2)

PDB	External Database	Details
Ile 21	Thr 19	variant
-	Leu 24	deletion
-	Pro 25	deletion
Ser 26	Pro 26	variant
Ser 27	Ala 27	variant
-	His 69	deletion
-	Val 70	deletion
Asp 142	Gly 142	variant
Gly 213	Val 213	variant
Asp 339	Gly 339	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
Arg 452	Leu 452	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 614	Asp 614	variant
Tyr 655	His 655	variant
Lys 679	Asn 679	variant
His 681	Pro 681	variant
Gly 682	Arg 682	variant
Ser 683	Arg 683	variant
Ser 685	Arg 685	variant
Lys 764	Asn 764	variant
Tyr 796	Asp 796	variant
Pro 817	Phe 817	variant
Pro 892	Ala 892	variant
Pro 899	Ala 899	variant
Pro 942	Ala 942	variant
His 954	Gln 954	variant
Lys 969	Asn 969	variant
Pro 986	Lys 986	engineered mutation
Pro 987	Val 987	engineered mutation
Gly 1209	-	expression tag
Ser 1210	-	expression tag
Gly 1211	-	expression tag
Tyr 1212	-	expression tag
Ile 1213	-	expression tag
Pro 1214	-	expression tag
Glu 1215	-	expression tag
Ala 1216	-	expression tag
Pro 1217	-	expression tag
Arg 1218	-	expression tag
Asp 1219	-	expression tag
Gly 1220	-	expression tag
Gln 1221	-	expression tag
Ala 1222	-	expression tag
Tyr 1223	-	expression tag
Val 1224	-	expression tag
Arg 1225	-	expression tag
Lys 1226	-	expression tag
Asp 1227	-	expression tag
Gly 1228	-	expression tag
Glu 1229	-	expression tag
Trp 1230	-	expression tag
Val 1231	-	expression tag
Leu 1232	-	expression tag
Leu 1233	-	expression tag
Ser 1234	-	expression tag
Thr 1235	-	expression tag
Phe 1236	-	expression tag
Leu 1237	-	expression tag
Leu 1238	-	expression tag
Glu 1239	-	expression tag
Gly 1240	-	expression tag
Ser 1241	-	expression tag
Asp 1242	-	expression tag
Glu 1243	-	expression tag
Val 1244	-	expression tag
Asp 1245	-	expression tag
Ala 1246	-	expression tag
Gly 1247	-	expression tag
Ser 1248	-	expression tag
His 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
His 1258	-	expression tag
Gly 1259	-	expression tag
Ser 1260	-	expression tag
Val 1261	-	expression tag
Glu 1262	-	expression tag
Asp 1263	-	expression tag
Tyr 1264	-	expression tag
Lys 1265	-	expression tag
Asp 1266	-	expression tag
Asp 1267	-	expression tag
Asp 1268	-	expression tag
Asp 1269	-	expression tag
Lys 1270	-	expression tag

D, F, H: 19 - 615 (UniProt: Q9BYF1)

PDB	External Database	Details
Met 0	-	initiating methionine
Gly 1	-	expression tag
Val 2	-	expression tag
Lys 3	-	expression tag
Val 4	-	expression tag
Leu 5	-	expression tag
Phe 6	-	expression tag
Ala 7	-	expression tag
Leu 8	-	expression tag
Ile 9	-	expression tag
Cys 10	-	expression tag
Ile 11	-	expression tag
Ala 12	-	expression tag
Val 13	-	expression tag
Ala 14	-	expression tag
Glu 15	-	expression tag
Ala 16	-	expression tag
Gly 17	-	expression tag
Thr 18	-	expression tag
Asp 616	-	expression tag
Tyr 617	-	expression tag
Lys 618	-	expression tag
Asp 619	-	expression tag
Asp 620	-	expression tag
Asp 621	-	expression tag
Asp 622	-	expression tag
Lys 623	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	638021.1
Branched	Number of molecules	38
	Total formula weight	16127.2
Non-Polymers*	Number of molecules	28
	Total formula weight	6193.8
All*	Total formula weight	660342.1

*Water molecules are not included.