7U2U

CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-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 (A)	Integrase	polymer	180	19685.3	1	UniProt (Q76353) UniProt (by SIFTS) (P12497)	Human immunodeficiency virus 1
2	B (A)	(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid	non-polymer		601.8	1	Chemie (KZD)
3	C, D, E (A)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	F (A)	water	water		18.0	51	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	conflict
Asp 139	Phe 139	conflict
His 185	Phe 185	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	19685.3
Non-Polymers*	Number of molecules	4
	Total formula weight	889.9
All*	Total formula weight	20575.2

*Water molecules are not included.