8DX3

HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Reverse transcriptase/ribonuclease H	polymer	557	63989.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) In PDB	Human immunodeficiency virus 1	Exoribonuclease H, p66 RT
2	B	p51 RT	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) In PDB	Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1)
3	A	1-(3-bromophenyl)methanamine	non-polymer		186.0	1	Chemie (4JH)
4	A	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	non-polymer		366.4	1	Chemie (T27)
5	A, B	DIMETHYL SULFOXIDE	non-polymer		78.1	9	Chemie (DMS)
6	A, B	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
7	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
8	A, B	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
9		water	water		18.0	357	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	18
	Total formula weight	1754.4
All*	Total formula weight	115783.1

*Water molecules are not included.