4M8Y

GS-8374, a Novel Phosphonate-Containing Inhibitor of HIV-1 Protease, Effectively Inhibits HIV PR Mutants with Amino Acid Insertions

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Protease	polymer	100	10912.8	2	UniProt (Q90JJ9) Pfam (PF00077) In PDB	Human immunodeficiency virus 1
2	A	DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE	non-polymer		728.8	2	Chemie (KGQ)
3		water	water		18.0	79	Chemie (HOH)

Sequence modifications

A, B: 1 - 100 (UniProt: Q90JJ9)

PDB	External Database	Details
Phe 10	Leu 10	engineered mutation
Val 13	Ile 13	engineered mutation
Ala 16	Gly 16	engineered mutation
Met 20	Lys 20	engineered mutation
Glu 34	-	insertion
Ser 38	Asp 37	engineered mutation
Val 47	Ile 46	engineered mutation
Met 55	Ile 54	engineered mutation
Val 72	Ala 71	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21825.5
Non-Polymers*	Number of molecules	2
	Total formula weight	1457.6
All*	Total formula weight	23283.1

*Water molecules are not included.