4KKO

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), 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)	HIV-1 reverse transcriptase, p66 subunit	polymer	557	63989.2	1	UniProt (P03366)	Human immunodeficiency virus type 1 (HIV-1)	Reverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT
2	B (B)	HIV-1 reverse transcriptase, p51 subunit	polymer	428	50039.5	1	UniProt (P03366)	Human immunodeficiency virus type 1 (HIV-1)
3	C (A)	4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile	non-polymer		442.5	1	Chemie (1RE)

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	1
	Total formula weight	442.5
All*	Total formula weight	114471.2

*Water molecules are not included.