3EYD

Structure of HCV NS3-4A Protease with an Inhibitor Derived from a Boronic Acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C	HCV NS3	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907) UniProt (by SIFTS) (P26664) In PDB	Hepatitis C virus subtype 1a
2	B, D	HCV NS4a peptide	polymer	23	2394.0	2	UniProt (Q9ELS8) Pfam (PF01006) UniProt (by SIFTS) (P26664) In PDB
3	A, C	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A	[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid	non-polymer		627.6	1	Chemie (BE8)
5		water	water		18.0	257	Chemie (HOH)

Sequence modifications

A, C: 1 - 181 (UniProt: Q9ELS8)

PDB	External Database	Details
Met -10	-	expression tag
Ala -9	-	expression tag
Ser -8	-	expression tag
Met -7	-	expression tag
Thr -6	-	expression tag
Gly -5	-	expression tag
Gly -4	-	expression tag
Gln -3	-	expression tag
Gln -2	-	expression tag
Met -1	-	expression tag
Gly 0	-	expression tag
Arg 119	Gln 1145	conflict
Gly 182	-	expression tag
Ser 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
His 189	-	expression tag

B, D: 21 - 39 (UniProt: Q9ELS8)

PDB	External Database	Details
Lys 19	-	expression tag
Lys 20	-	expression tag
Ser 22	Cys 1679	engineered mutation
Lys 40	-	expression tag
Lys 41	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47254.5
Non-Polymers*	Number of molecules	3
	Total formula weight	758.5
All*	Total formula weight	48013.0

*Water molecules are not included.