3VFA

Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031

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	99	10712.6	2	UniProt (P0C6F2) Pfam (PF00077) In PDB	Human immunodeficiency virus type 1 lw12.3 isolate (HIV-1)
2	A	(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate	non-polymer		601.7	1	Chemie (031)
3	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4	A, B	CHLORIDE ION	non-polymer		35.5	8	Chemie (CL)
5		water	water		18.0	128	Chemie (HOH)

Sequence modifications

A, B: 1 - 99 (UniProt: P0C6F2)

PDB	External Database	Details
Lys 7	Gln 495	engineered mutation
Ile 33	Leu 521	engineered mutation
Ile 63	Leu 551	engineered mutation
Ala 67	Cys 555	engineered mutation
Ala 82	Val 570	engineered mutation
Ala 95	Cys 583	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21425.2
Non-Polymers*	Number of molecules	10
	Total formula weight	908.3
All*	Total formula weight	22333.6

*Water molecules are not included.