8U6R

Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 3-(2-((2-cyanoindolizin-8-yl)oxy)phenoxy)-N-(2,2-difluoroethyl)propanamide (JLJ756), 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	Reverse transcriptase/ribonuclease H	polymer	554	63774.0	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) In PDB	Human immunodeficiency virus 1
2	B	p51 RT	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) In PDB	Human immunodeficiency virus 1
3	A	3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide	non-polymer		385.4	1	Chemie (VP2)
4	B	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
5		water	water		18.0	15	Chemie (HOH)

Sequence modifications

A: 1 - 552 (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	113813.5
Non-Polymers*	Number of molecules	2
	Total formula weight	480.3
All*	Total formula weight	114293.8

*Water molecules are not included.