3K4V

New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline

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)	HIV-1 Protease	polymer	100	10767.7	2	UniProt (P03366) Pfam (PF00077)	Human immunodeficiency virus type 1 (HIV-1)	Protease
2	C, D (C, D)	HIV-1 Protease	polymer	99	10740.7	2	UniProt (P03366) Pfam (PF00077)	Human immunodeficiency virus type 1 (HIV-1)	Protease
3	E, F, I, K (A, C, D)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
4	G, J (B, D)	(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide	non-polymer		670.8	2	BIRD (PRD_000454) Chemie (ROC)
5	H (B)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	L, M, N, O (A, B, C, D)	water	water		18.0	189	Chemie (HOH)

Sequence modifications

A, B: 1 - 99 (UniProt: P03366)

PDB	External Database	Details
Arf 0	-	SEE REMARK 999
Lys 7	Gln 507	engineered mutation
Ile 33	Leu 533	engineered mutation
Ile 63	Leu 563	engineered mutation
Ala 67	Cys 567	engineered mutation
Ala 95	Cys 595	engineered mutation

C, D: 1 - 99 (UniProt: P03366)

PDB	External Database	Details
Lys 7	Gln 507	engineered mutation
Ile 33	Leu 533	engineered mutation
Ile 63	Leu 563	engineered mutation
Ala 67	Cys 567	engineered mutation
Ala 95	Cys 595	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	43016.8
Non-Polymers*	Number of molecules	7
	Total formula weight	1689.7
All*	Total formula weight	44706.4

*Water molecules are not included.