6DUH

Crystal structure of HIV-1 reverse transcriptase Y181I 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	63939.2	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	AA, E, F, G, H... (B, A)	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
6	BA, CA, DA, EA, FA... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	28	Chemie (EDO)
7	X (B)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
8	PA, QA (A, B)	water	water		18.0	602	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
Ile 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	113978.7
Non-Polymers*	Number of molecules	39
	Total formula weight	3183.6
All*	Total formula weight	117162.3

*Water molecules are not included.