3BGR

Crystal structure of K103N/Y181C mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (Rilpivirine), 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/ribonuclease H	polymer	557	63914.1	1	UniProt (P03366)	Human immunodeficiency virus 1	REVERSE TRANSCRIPTASE P66 SUBUNIT
2	B (B)	p51 RT	polymer	428	50039.5	1	UniProt (P03366)	Human immunodeficiency virus 1	REVERSE TRANSCRIPTASE P51 SUBUNIT
3	C (A)	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	non-polymer		366.4	1	Chemie (T27)
4	D (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	E, F (A, B)	water	water		18.0	475	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	expression tag
Val 0	-	expression tag
Asn 103	Lys 702	engineered mutation
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Cys 181	Tyr 780	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	113953.6
Non-Polymers*	Number of molecules	2
	Total formula weight	428.5
All*	Total formula weight	114382.1

*Water molecules are not included.