4I2P

Crystal structure of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) based analogue

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Gag-Pol polyprotein	polymer	557	63989.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075) In PDB	Human immunodeficiency virus type 1 BH10 (HIV-1)	Reverse transcriptase/ribonuclease H, Exoribonuclease H
2	B	Gag-Pol polyprotein	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) In PDB	Human immunodeficiency virus type 1 BH10 (HIV-1)	p51 RT
3	A	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile	non-polymer		411.5	1	Chemie (G73)
4		water	water		18.0	300	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	1
	Total formula weight	411.5
All*	Total formula weight	114440.2

*Water molecules are not included.