6C0R

Crystal structure of HIV-1 K103N/Y181C mutant reverse transcriptase 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	Reverse transcriptase/ribonuclease H	polymer	557	63914.1	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-[(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	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	A, B	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
6	A, B	1,2-ETHANEDIOL	non-polymer		62.1	31	Chemie (EDO)
7	B	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
8		water	water		18.0	639	Chemie (HOH)

Sequence modifications

A: 1 - 555 (UniProt: P03366)

PDB	External Database	Details
Met -1	-	initiating methionine
Val 0	-	expression tag
Asn 103	Lys 702	engineered mutation
Ala 172	Lys 771	engineered mutation
Ala 173	Lys 772	engineered mutation
Cys 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	113953.6
Non-Polymers*	Number of molecules	42
	Total formula weight	3369.8
All*	Total formula weight	117323.4

*Water molecules are not included.