7UOQ

CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)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	Integrase	polymer	180	19685.3	1	UniProt (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497) In PDB	Human immunodeficiency virus 1
2	A	(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid	non-polymer		604.2	1	Chemie (O20)
3	A	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4		water	water		18.0	44	Chemie (HOH)

Sequence modifications

A: 50 - 209 (UniProt: Q76353)

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
Ser 56	Cys 56	engineered mutation
Asp 139	Phe 139	engineered mutation
His 185	Phe 185	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19685.3
Non-Polymers*	Number of molecules	4
	Total formula weight	892.4
All*	Total formula weight	20577.7

*Water molecules are not included.