8STS

Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) 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, B (C, A)	Reverse transcriptase/ribonuclease H	polymer	558	64014.3	2	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	Human immunodeficiency virus type 1 BH10	Exoribonuclease H,p66 RT
2	C, D (B, D)	p51 RT	polymer	428	50039.5	2	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	Human immunodeficiency virus 1
3	E, G (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	2	Chemie (7N1)
4	F, H (C, A)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	I, J, K (C, A, D)	water	water		18.0	12	Chemie (HOH)

Sequence modifications

C, A: 1 - 556 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	expression tag
Val 0	-	expression tag
Ala 106	Val 705	engineered mutation
Ala 172	Lys 771	conflict
Ala 173	Lys 772	conflict
Cys 181	Tyr 780	engineered mutation
Ser 280	Cys 879	engineered mutation

B, D: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Ser 280	Cys 879	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	228107.6
Non-Polymers*	Number of molecules	4
	Total formula weight	919.4
All*	Total formula weight	229027.0

*Water molecules are not included.