9BNF

SARS-CoV-2 spike HexaPro protein in complex with T5A trimeric antagonist

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E (A, C, E)	Collagen alpha-1(XVIII) chain,Processed angiotensin-converting enzyme 2	polymer	683	78794.8	3	UniProt (P39060) UniProt (Q9BYF1) Pfam (PF20010) Pfam (PF01401)	Homo sapiens (human)
2	B, D, F (B, D, F)	Spike glycoprotein	polymer	1288	142427.4	3	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
3	G, H, I, J, K... (G, H, I, K, L...)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	12	In PDB GlyTouCan (G42666HT)
4	AA, BA, CA, DA, EA... (B, D, F)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	33	Chemie (NAG)

Sequence modifications

A, C, E: -41 - 14 (UniProt: P39060)

PDB	External Database	Details
Met -67	-	initiating methionine
Gly -66	-	expression tag
Trp -65	-	expression tag
Ser -64	-	expression tag
Leu -63	-	expression tag
Ile -62	-	expression tag
Leu -61	-	expression tag
Leu -60	-	expression tag
Phe -59	-	expression tag
Leu -58	-	expression tag
Val -57	-	expression tag
Ala -56	-	expression tag
Val -55	-	expression tag
Ala -54	-	expression tag
Thr -53	-	expression tag
Arg -52	-	expression tag
Val -51	-	expression tag
Leu -50	-	expression tag
Ser -49	-	expression tag
His -48	-	expression tag
His -47	-	expression tag
His -46	-	expression tag
His -45	-	expression tag
His -44	-	expression tag
His -43	-	expression tag
Gly -42	-	expression tag
Gly 15	-	linker
Gly 16	-	linker
Ser 17	-	linker
Gly 18	-	linker

A, C, E: 19 - 641 (UniProt: Q9BYF1)
B, D, F: 1 - 1208 (UniProt: P0DTC2)

PDB	External Database	Details
Gly 682	Arg 682	engineered mutation
Ser 683	Arg 683	engineered mutation
Ser 685	Arg 685	engineered mutation
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
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
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	663666.8
Branched	Number of molecules	12
	Total formula weight	5092.8
Non-Polymers*	Number of molecules	33
	Total formula weight	7299.9
All*	Total formula weight	676059.4

*Water molecules are not included.