7KL9

Structure of the SARS-CoV-2 S 6P trimer in complex with the ACE2 protein decoy, CTC-445.2 (State 4)

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	1257	139339.3	3	UniProt (P0DTC2) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)	S glycoprotein,E2,Peplomer protein
2	D, E, F (E, D, F)	CTC-445.2 inhibitor	polymer	160	17216.3	3		Homo sapiens (Human)
3	G, H (G, H)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
4	AA, BA, CA, DA, EA... (B, C, A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	27	Chemie (NAG)

Sequence modifications

A, B, C: 1 - 1208 (UniProt: P0DTC2)

PDB	External Database	Details
Gly 682	Arg 682	conflict
Ser 683	Arg 683	conflict
Ser 685	Arg 685	conflict
Pro 817	Phe 817	conflict
Pro 892	Ala 892	conflict
Pro 899	Ala 899	conflict
Pro 942	Ala 942	conflict
Pro 986	Lys 986	conflict
Pro 987	Val 987	conflict
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
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

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	469666.7
Branched	Number of molecules	2
	Total formula weight	848.8
Non-Polymers*	Number of molecules	27
	Total formula weight	5972.6
All*	Total formula weight	476488.2

*Water molecules are not included.