3EKW

Crystal structure of the inhibitor Atazanavir (ATV) in complex with a multi-drug resistance HIV-1 protease variant (L10I/G48V/I54V/V64I/V82A) Refer: FLAP+ in citation.

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)	Protease	polymer	99	10815.8	2	UniProt (P03369) Pfam (PF00077)	HIV-1 M:B_ARV2/SF2 (HIV-1)	Retropepsin, PR
2	C, E, F (A, B)	PHOSPHATE ION	non-polymer		95.0	3	Chemie (PO4) PubChem (1061)
3	D (B)	(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER	non-polymer		704.9	1	Chemie (DR7) PubChem (21696352) PubChem (22940470) PubChem (44182297) PubChem (22940469) PubChem (53667683) PubChem (56971648) PubChem (59651325) PubChem (60098916) PubChem (71306984) PubChem (92402749) PubChem (93971971) PubChem (93971973) PubChem (6101863) PubChem (6540550) PubChem (6540690) PubChem (66587081) PubChem (9962872) PubChem (131839569) PubChem (134694218) PubChem (71313511) PubChem (90944682) PubChem (148192) PubChem (93971972) PubChem (99650408) PubChem (124636677) PubChem (138393803) PubChem (138393804) PubChem (144108234) PubChem (144517104) PubChem (173493799)
4	G, H (A, B)	water	water		18.0	142	Chemie (HOH)

Sequence modifications

A, B: 1 - 99 (UniProt: P03369)

PDB	External Database	Details
Lys 7	Gln 497	engineered mutation
Ile 10	Leu 500	engineered mutation
Val 48	Gly 538	engineered mutation
Val 54	Ile 544	engineered mutation
Ile 64	Val 554	engineered mutation
Ala 82	Val 572	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21631.6
Non-Polymers*	Number of molecules	4
	Total formula weight	989.8
All*	Total formula weight	22621.3

*Water molecules are not included.