3QLH

HIV-1 Reverse Transcriptase in Complex with Manicol at the RNase H Active Site and TMC278 (Rilpivirine) at the NNRTI Binding Pocket

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	555	63801.0	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	Human immunodeficiency virus type 1 (HIV-1)	p66 RT
2	B (B)	reverse transcriptase/ribonuclease H	polymer	423	49531.9	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	Human immunodeficiency virus type 1 (HIV-1)	p51 RT
3	C (A)	(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one	non-polymer		246.3	1	Chemie (MNK)		Manicol
4	D (A)	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	non-polymer		366.4	1	Chemie (T27)
5	E, F (A)	MANGANESE (II) ION	non-polymer		54.9	2	Chemie (MN)
6	G (B)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)		TMC278, Rilpilvirine
7	H (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
8	I, J (A, B)	water	water		18.0	103	Chemie (HOH)

Sequence modifications

A: 1 - 554 (UniProt: P03366)

PDB	External Database	Details
Val 0	-	expression tag
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Ser 280	Cys 879	engineered mutation

B: 6 - 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	113332.9
Non-Polymers*	Number of molecules	6
	Total formula weight	862.8
All*	Total formula weight	114195.7

*Water molecules are not included.