5T6S

Crystal structure of the A/Shanghai/2/2013 (H7N9) influenza virus hemagglutinin in complex with the antiviral drug arbidol

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, G, I...	Hemagglutinin HA1	polymer	321	34993.6	6	UniProt (R4NN21) Pfam (PF00509) In PDB	Influenza A virus
2	B, D, F, H, J...	Hemagglutinin HA2	polymer	183	21081.2	6	UniProt (R4NN21) Pfam (PF00509) In PDB	Influenza A virus
3	M, N, Q, R, S	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	5	In PDB GlyTouCan (G15407YE)
4	O, P	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
5	D, E, F, H, I...	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	15	Chemie (NAG)
6	F, H, J, L, B	ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate	non-polymer		477.4	6	Chemie (75U)
7	J	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
8		water	water		18.0	988	Chemie (HOH)

Sequence modifications

B, D, F, H, J, L: 1 - 176 (UniProt: R4NN21)

PDB	External Database	Details
Ser 177	-	expression tag
Gly 178	-	expression tag
Arg 179	-	expression tag
Leu 180	-	expression tag
Val 181	-	expression tag
Pro 182	-	expression tag
Arg 183	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	336448.6
Branched	Number of molecules	7
	Total formula weight	3781.5
Non-Polymers*	Number of molecules	22
	Total formula weight	6205.6
All*	Total formula weight	346435.7

*Water molecules are not included.