6UL5

Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT 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)	Reverse transcriptase p66	polymer	557	63989.2	1	UniProt (P03366)	Human immunodeficiency virus type 1 (HIV-1)
2	B (B)	Reverse transcriptase p51	polymer	429	50096.5	1	UniProt (P03366)	Human immunodeficiency virus type 1 (HIV-1)
3	C (A)	4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile	non-polymer		441.5	1	Chemie (QAG)
4	D, E, F, G, N... (A, B)	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
5	H, I, J, K, L... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
6	M (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
7	R, S (A, B)	water	water		18.0	317	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	initiating methionine
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
Gly 0	-	expression tag
Ser 280	Cys 879	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	114085.8
Non-Polymers*	Number of molecules	15
	Total formula weight	1510.6
All*	Total formula weight	115596.4

*Water molecules are not included.