2OBQ

Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Hepatitis C virus	polymer	200	21233.2	2	UniProt (Q9ELS8) Pfam (PF02907) UniProt (by SIFTS) (P27958)	Hepatitis C virus
2	B, D (B, D)	Hepatitis C virus	polymer	23	2410.1	2	UniProt (P27958) Pfam (PF01006)
3	E, F (A, C)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	G, H, I, J (A, B, C, D)	water	water		18.0	161	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -10	-	cloning artifact
Ala -9	-	cloning artifact
Ser -8	-	cloning artifact
Met -7	-	cloning artifact
Thr -6	-	cloning artifact
Gly -5	-	cloning artifact
Gly -4	-	cloning artifact
Gln -3	-	cloning artifact
Gln -2	-	cloning artifact
Met -1	-	cloning artifact
Gly 0	-	cloning artifact
Arg 119	Gln 1145	conflict
Gly 182	-	cloning artifact
Ser 183	-	cloning artifact
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: P27958)

PDB	External Database	Details
Lys 19	-	cloning artifact
Lys 20	-	cloning artifact
Lys 40	-	cloning artifact
Lys 41	-	cloning artifact

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47286.7
Non-Polymers*	Number of molecules	2
	Total formula weight	130.8
All*	Total formula weight	47417.5

*Water molecules are not included.