6O57

Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with a substrate analog p2-NC in P41

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	HIV-1 protease	polymer	99	10791.6	2	UniProt (I7BFC3) Pfam (PF00077) In PDB	Human immunodeficiency virus 1
2	A, B	FORMIC ACID	non-polymer		46.0	4	Chemie (FMT)
3	B	N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide	non-polymer		771.0	1	BIRD (PRD_000398) Chemie (2NC)
4		water	water		18.0	78	Chemie (HOH)

Sequence modifications

A, B: 1 - 99 (UniProt: I7BFC3)

PDB	External Database	Details
Leu 46	Met 46	engineered mutation
Val 48	Gly 48	engineered mutation
Ala 67	Cys 67	engineered mutation
Ile 77	Val 77	engineered mutation
Ser 82	Ala 82	engineered mutation
Leu 93	Ile 93	engineered mutation
Ala 95	Cys 95	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21583.2
Non-Polymers*	Number of molecules	5
	Total formula weight	955.1
All*	Total formula weight	22538.3

*Water molecules are not included.