8BV2

Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Integrase	polymer	182	20139.6	1	UniProt (P12497) Pfam (PF00665) In PDB	Human immunodeficiency virus 1	IN
2	A	(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid	non-polymer		394.5	1	Chemie (RWR)
3	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5		water	water		18.0	102	Chemie (HOH)

Sequence modifications

A: 50 - 212 (UniProt: P12497)

PDB	External Database	Details
Met 31	-	initiating methionine
Gly 32	-	expression tag
Ser 33	-	expression tag
Ser 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
His 37	-	expression tag
His 38	-	expression tag
His 39	-	expression tag
His 40	-	expression tag
Ser 41	-	expression tag
Ser 42	-	expression tag
Gly 43	-	expression tag
Leu 44	-	expression tag
Val 45	-	expression tag
Pro 46	-	expression tag
Arg 47	-	expression tag
Gly 48	-	expression tag
Ser 49	-	expression tag
Val 151	Ile 1298	engineered mutation
Lys 185	Phe 1332	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20139.6
Non-Polymers*	Number of molecules	3
	Total formula weight	514.9
All*	Total formula weight	20654.5

*Water molecules are not included.