7SNP

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530)

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 p66	polymer	557	63989.2	1	UniProt (P03366)	Human immunodeficiency virus type 1 (HIV-1)
2	B (B)	p51 RT	polymer	428	50039.5	1	UniProt (P03366)	Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1)
3	C (A)	(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile	non-polymer		539.0	1	Chemie (9UV)
4	D, E (A, B)	water	water		18.0	35	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
Ser 280	Cys 879	engineered mutation

B: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Ser 280	Cys 879	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	114028.7
Non-Polymers*	Number of molecules	1
	Total formula weight	539.0
All*	Total formula weight	114567.7

*Water molecules are not included.