8STR

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), 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 1	Exoribonuclease H,p66 RT
2	B (B)	p51 RT	polymer	428	50039.5	1	UniProt (P03366)	Human immunodeficiency virus 1
3	C (A)	5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile	non-polymer		435.4	1	Chemie (7N1)
4	D, E (A, B)	water	water		18.0	22	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	1
	Total formula weight	435.4
All*	Total formula weight	114404.1

*Water molecules are not included.