3N3I

Crystal Structure of G48V/C95F tethered HIV-1 Protease/Saquinavir complex

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Protease	polymer	203	22079.0	1	UniProt (P04585) Pfam (PF00077)	Human immunodeficiency virus type 1 (HIV-1)	Retropepsin, PR
2	B (A)	(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	1	BIRD (PRD_000454) Chemie (ROC) PubChem (441243) PubChem (44341147) PubChem (454468) PubChem (454469) PubChem (454470) PubChem (466470) PubChem (44302795) PubChem (59793479) PubChem (59871017) PubChem (59923166) PubChem (66577040) PubChem (67631661) PubChem (59964683) PubChem (67631659) PubChem (5472919) PubChem (3000788) PubChem (86575993) PubChem (60787) PubChem (60935) PubChem (6604589) PubChem (90772039) PubChem (11422480) PubChem (3579812) PubChem (118718788) PubChem (101609863) PubChem (126968593) PubChem (129626579) PubChem (134694388) PubChem (124587484) PubChem (140571999) PubChem (129626581) PubChem (131839596) PubChem (15107606) PubChem (135285682) PubChem (146347457)
3	C (A)	water	water		18.0	60	Chemie (HOH)

Sequence modifications

A: 1 - 99 (UniProt: P04585)

PDB	External Database	Details
Val 48	Gly 536	engineered mutation
Phe 95	Cys 583	engineered mutation

A: 1001 - 1099 (UniProt: P04585)

PDB	External Database	Details
Gly 100	-	linker
Gly 101	-	linker
Ser 102	-	linker
Ser 103	-	linker
Gly 104	-	linker
Val 1048	Gly 536	engineered mutation
Phe 1095	Cys 583	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	22079.0
Non-Polymers*	Number of molecules	1
	Total formula weight	670.8
All*	Total formula weight	22749.8

*Water molecules are not included.