5OI5

Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1

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 (A0A0U2K7W4) Pfam (PF00665) UniProt (by SIFTS) (P03366) In PDB	Human immunodeficiency virus 1 (HIV-1)
2	A	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid	non-polymer		413.6	1	Chemie (9VK)
3	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4		water	water		18.0	50	Chemie (HOH)

Sequence modifications

A: 50 - 212 (UniProt: A0A0U2K7W4)

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
Lys 185	Phe 185	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20139.6
Non-Polymers*	Number of molecules	2
	Total formula weight	437.9
All*	Total formula weight	20577.5

*Water molecules are not included.