9MXB

Crystal Structure of WT HIV-1 Reverse Transcriptase in Complex with 5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy] phenoxy}naphthalene-2-carbonitrile (JLJ648), a non-nucleoside inhibitor

This is a non-PDB format compatible entry.

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	50119.5	1	UniProt (P03366)	Human immunodeficiency virus 1
3	C, D, G (A, B)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
4	E, H (A, B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	F (A)	5-{2-[2-(2-oxo-4-sulfanylidene-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile	non-polymer		415.5	1	Chemie (A1BTU)
6	I, J (A, B)	water	water		18.0	21	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	114108.7
Non-Polymers*	Number of molecules	6
	Total formula weight	713.9
All*	Total formula weight	114822.7

*Water molecules are not included.