4I2Q

Crystal structure of K103N/Y181C mutant of HIV-1 reverse transcriptase in complex with rilpivirine (TMC278) 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	63914.1	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, p66 RT, p51 RT
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)	Reverse transcriptase/ribonuclease H, Exoribonuclease H, p66 RT, p51 RT, p15, Integrase, IN
3	A	(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile	non-polymer		438.5	1	Chemie (1BT)
4	B	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5		water	water		18.0	134	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	500.6
All*	Total formula weight	114454.2

*Water molecules are not included.