6DUF

Crystal structure of HIV-1 reverse transcriptase V106A/F227L mutant in complex with non-nucleoside inhibitor 25a

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	p66 RT	polymer	557	63927.2	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815) Pfam (PF00075)	Human immunodeficiency virus type 1 group M subtype B (isolate BH10)	Reverse transcriptase/ribonuclease H, Exoribonuclease H
2	B (B)	p51 RT	polymer	428	50039.5	1	UniProt (P03366) Pfam (PF00078) Pfam (PF06817) Pfam (PF06815)	Human immunodeficiency virus type 1 group M subtype B (isolate BH10)
3	C (A)	4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide	non-polymer		574.7	1	Chemie (K5C)
4	D (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	E, F, G, H, U... (A, B)	SULFATE ION	non-polymer		96.1	9	Chemie (SO4)
6	AA, BA, CA, DA, EA... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	18	Chemie (EDO)
7	T (B)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
8	GA, HA (A, B)	water	water		18.0	564	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	initiating methionine
Val 0	-	expression tag
Ala 106	Val 705	engineered mutation
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Leu 227	Phe 826	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	113966.7
Non-Polymers*	Number of molecules	30
	Total formula weight	2658.9
All*	Total formula weight	116625.6

*Water molecules are not included.