6NCJ

Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors

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 (F2WR52) Pfam (PF00665)	Human immunodeficiency virus 1
2	B, C, D, E (A)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
3	F (A)	(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid	non-polymer		572.7	1	Chemie (KJJ)
4	G, H (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	I (A)	water	water		18.0	92	Chemie (HOH)

Sequence modifications

A: 50 - 209 (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
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	7
	Total formula weight	1013.1
All*	Total formula weight	20698.4

*Water molecules are not included.