3TTP

Structure of multiresistant HIV-1 protease in complex with darunavir

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)	HIV-1 protease	polymer	99	10822.7	2	UniProt (P03367) Pfam (PF00077)	Human immunodeficiency virus type 1 (HIV-1)
2	C (A)	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE	non-polymer		547.7	1	Chemie (017)
3	D, F (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	E (A)	BETA-MERCAPTOETHANOL	non-polymer		78.1	1	Chemie (BME)
5	G, H (A, B)	water	water		18.0	68	Chemie (HOH)

Sequence modifications

A, B: 1 - 99 (UniProt: P03367)

PDB	External Database	Details
Val 13	Ile 513	engineered mutation
Arg 20	Lys 520	engineered mutation
Ile 32	Val 532	engineered mutation
Phe 33	Leu 533	engineered mutation
Asp 35	Glu 535	engineered mutation
Ile 36	Met 536	engineered mutation
Asn 37	Ser 537	engineered mutation
Lys 41	Arg 541	engineered mutation
Thr 43	Lys 543	engineered mutation
Val 47	Ile 547	engineered mutation
Met 54	Ile 554	engineered mutation
Val 62	Ile 562	engineered mutation
Val 63	Leu 563	engineered mutation
Val 71	Ala 571	engineered mutation
Thr 72	Ile 572	engineered mutation
Ser 73	Gly 573	engineered mutation
Pro 74	Thr 574	engineered mutation
Leu 82	Val 582	engineered mutation
Val 89	Leu 589	engineered mutation
Leu 93	Ile 593	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21645.3
Non-Polymers*	Number of molecules	4
	Total formula weight	696.7
All*	Total formula weight	22342.0

*Water molecules are not included.