5GSO

Crystal Structures of EV71 3C Protease in complex with NK-1.8k

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, D, E	3C protein	polymer	204	22491.7	5	UniProt (E7E815) Pfam (PF00548) In PDB	Enterovirus A71
2	A, B, C, D, E	~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide	non-polymer		444.5	5	Chemie (5GI)
3		water	water		18.0	55	Chemie (HOH)

Sequence modifications

A, B, C, D, E: 1 - 183 (UniProt: E7E815)

PDB	External Database	Details
Met -20	-	initiating methionine
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag
Met 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	112458.5
Non-Polymers*	Number of molecules	5
	Total formula weight	2222.3
All*	Total formula weight	114680.8

*Water molecules are not included.