6AOC

Crystal Structure of an N-Hydroxythienopyrimidine-2,4-dione RNase H Active Site Inhibitor with Multiple Binding Modes to HIV Reverse Transcriptase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Reverse transcriptase/ribonuclease H	polymer	557	64105.4	2	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1)
2	B, D (B, D)	p51 RT	polymer	429	50096.5	2	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	Human immunodeficiency virus type 1 group M subtype B (isolate BH10) (HIV-1)	Exoribonuclease H, p66 RT
3	E, F, TA, UA (A, C)	MANGANESE (II) ION	non-polymer		54.9	4	Chemie (MN)
4	G, VA (A, C)	6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione	non-polymer		274.3	2	Chemie (ZW2)
5	H, TB, UB, W, X... (A, D, B)	TRIETHYLENE GLYCOL	non-polymer		150.2	7	Chemie (PGE)
6	AA, AB, AC, BA, BB... (B, C, D, A)	1,2-ETHANEDIOL	non-polymer		62.1	68	Chemie (EDO)
7	HC, IC, JC, KC (A, B, C, D)	water	water		18.0	1147	Chemie (HOH)

Sequence modifications

A, C: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	initiating methionine
Val 0	-	expression tag
Ser 280	Cys 879	engineered mutation

B, D: 1 - 428 (UniProt: P03366)

PDB	External Database	Details
Gly 0	-	expression tag
Ser 280	Cys 879	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	228404.0
Non-Polymers*	Number of molecules	81
	Total formula weight	6040.2
All*	Total formula weight	234444.1

*Water molecules are not included.