6EB2

HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Integrase	polymer	183	20332.8	1	UniProt (F2WR52) Pfam (PF00665)	Human immunodeficiency virus 1
2	B (A)	(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid	non-polymer		547.6	1	Chemie (J3P)
3	C (A)	water	water		18.0	22	Chemie (HOH)

Sequence modifications

A: 50 - 212 (UniProt: F2WR52)

PDB	External Database	Details
Met 30	-	expression tag
Gly 31	-	expression tag
Ser 32	-	expression tag
Ser 33	-	expression tag
His 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
His 37	-	expression tag
His 38	-	expression tag
His 39	-	expression tag
Ser 40	-	expression tag
Ser 41	-	expression tag
Gly 42	-	expression tag
Leu 43	-	expression tag
Val 44	-	expression tag
Pro 45	-	expression tag
Arg 46	-	expression tag
Gly 47	-	expression tag
Ser 48	-	expression tag
His 49	-	expression tag
His 185	Phe 185	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	20332.8
Non-Polymers*	Number of molecules	1
	Total formula weight	547.6
All*	Total formula weight	20880.4

*Water molecules are not included.