8U6J

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with N-(2-(5-chloro-2-((2-cyanoindolizin-8-yl)oxy)phenoxy)ethyl)-N-methylacrylamide (JLJ746), 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	63989.2	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)	N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide	non-polymer		397.9	1	Chemie (VR9)
4	D (B)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	E, F (A, B)	water	water		18.0	11	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	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	114028.7
Non-Polymers*	Number of molecules	2
	Total formula weight	422.2
All*	Total formula weight	114450.9

*Water molecules are not included.