6C0J

Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor K-5a2

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 type 1 group M subtype B (isolate BH10)	Pr160Gag-Pol
2	B	Reverse transcriptase p51 subunit	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)	Pr160Gag-Pol
3	A	4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide	non-polymer		548.7	1	Chemie (K5A)
4	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	A, B	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
6	B, A	1,2-ETHANEDIOL	non-polymer		62.1	23	Chemie (EDO)
7		water	water		18.0	730	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	initiating methionine
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	32
	Total formula weight	2673.0
All*	Total formula weight	116701.7

*Water molecules are not included.