4A1T

Co-Complex of the of NS3-4A protease with the inhibitory peptide CP5- 46-A (in-House data)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	NONSTRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3	polymer	203	21385.4	2	UniProt (P26662) Pfam (PF02907)	HEPATITIS C VIRUS	NS3-4A PROTEASE, NS4A, HEPACIVIRIN, NS3P, P70
2	C, D (C, D)	CP5-46-A PEPTIDE	polymer	21	2304.6	2		SYNTHETIC CONSTRUCT
3	E (A)	BICARBONATE ION	non-polymer		61.0	1	Chemie (BCT)
4	F, P, Q, X (A, B)	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
5	G, H, I, J, K... (A, B)	CHLORIDE ION	non-polymer		35.5	9	Chemie (CL)
6	L, M, N (A)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
7	O, W (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
8	V (B)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	1	Chemie (DTT)
9	AA, BA, Y, Z (C, D, A, B)	water	water		18.0	217	Chemie (HOH)

Sequence modifications

A, B: -14 - -2 (UniProt: P26662)

PDB	External Database	Details
Gly 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag

A, B: 2 - 180 (UniProt: P26662)

PDB	External Database	Details
Lys -1	-	linker
Gly 0	-	linker
Gly 1	-	linker
Arg 26	Lys 1052	SEE REMARK 999
Glu 30	Asp 1056	SEE REMARK 999
Val 36	Leu 1062	SEE REMARK 999
Gln 86	Pro 1112	SEE REMARK 999
Leu 94	Met 1120	SEE REMARK 999
Ile 114	Val 1140	variant
Val 132	Ile 1158	variant
Ala 150	Val 1176	SEE REMARK 999
Val 170	Ile 1196	SEE REMARK 999

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	47380.0
Non-Polymers*	Number of molecules	20
	Total formula weight	1097.8
All*	Total formula weight	48477.8

*Water molecules are not included.