6X4A

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Reverse transcriptase/ribonuclease H	polymer	557	63929.2	1	UniProt (P03366)	Human immunodeficiency virus type 1 group M subtype B	p66 RT
2	B (B)	p51 RT	polymer	428	50039.5	1	UniProt (P03366)	Human immunodeficiency virus type 1 group M subtype B
3	C (A)	5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile	non-polymer		447.9	1	Chemie (7AY)
4	D, E (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	F, G (A, B)	water	water		18.0	44	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	expression tag
Val 0	-	expression tag
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Cys 181	Tyr 780	engineered mutation
Ser 280	Cys 879	engineered mutation

B: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Ser 280	Cys 879	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	113968.7
Non-Polymers*	Number of molecules	3
	Total formula weight	640.0
All*	Total formula weight	114608.7

*Water molecules are not included.