5OI8

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	Pol protein	polymer	182	20079.6	1	UniProt (I0BY59) Pfam (PF00665) UniProt (by SIFTS) (P03366) In PDB	Human immunodeficiency virus 1
2	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	A	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid	non-polymer		413.6	1	Chemie (9VN)
4	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5		water	water		18.0	89	Chemie (HOH)

Sequence modifications

A: 50 - 212 (UniProt: I0BY59)

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
Ala 124	Thr 124	conflict
Lys 185	Phe 185	conflict
Thr 206	Ser 206	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20079.6
Non-Polymers*	Number of molecules	3
	Total formula weight	533.9
All*	Total formula weight	20613.5

*Water molecules are not included.