3UFN

Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir

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	10766.5	2	UniProt (P03367) Pfam (PF00077)	Homo sapiens (human)
2	C, D (A)	(2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide	non-polymer		670.8	2	BIRD (PRD_000454) Chemie (ROC)
3	E, F (B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	G, H (A, B)	water	water		18.0	126	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Lys 7	Gln 507	engineered mutation
Phe 10	Leu 510	engineered mutation
Val 13	Ile 513	engineered mutation
Val 15	Ile 515	engineered mutation
Asn 30	Asp 530	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
Val 47	Ile 547	engineered mutation
Leu 54	Ile 554	engineered mutation
Glu 58	Gln 558	engineered mutation
Val 62	Ile 562	engineered mutation
Pro 63	Leu 563	engineered mutation
Ala 67	Cys 567	engineered mutation
Val 71	Ala 571	engineered mutation
Val 84	Ile 584	engineered mutation
Asp 88	Asn 588	engineered mutation
Thr 89	Leu 589	engineered mutation
Met 90	Leu 590	engineered mutation
Ala 95	Cys 595	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	21533.1
Non-Polymers*	Number of molecules	4
	Total formula weight	1412.6
All*	Total formula weight	22945.7

*Water molecules are not included.