4KO0

CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH an anilinylpyrimidine derivative (JLJ-135)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	HIV-1 reverse transcriptase, p66 subunit	polymer	557	63989.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) In PDB	Human immunodeficiency virus type 1 (HIV-1)	Reverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT, p51 RT
2	B	HIV-1 reverse transcriptase, p51 subunit	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) In PDB	Human immunodeficiency virus type 1 (HIV-1)	Reverse transcriptase/ribonuclease H, Exoribonuclease H, p51 RT
3	A	4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile	non-polymer		310.4	1	Chemie (JLJ)
4	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	A, B	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6		water	water		18.0	338	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	5
	Total formula weight	626.6
All*	Total formula weight	114655.3

*Water molecules are not included.