3ZSW

Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	INTEGRASE	polymer	167	18395.8	2	UniProt (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497)	HUMAN IMMUNODEFICIENCY VIRUS
2	C, K (A, B)	THREONINE	non-polymer		119.1	2	Chemie (THR)
3	D, E, F, L, M... (A, B)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
4	G, O (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	H (A)	ACETIC ACID	non-polymer		60.1	1	Chemie (ACY)
6	I, P (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
7	J, Q (A, B)	(R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium	non-polymer		511.6	2	Chemie (ZSW)
8	R, S (A, B)	water	water		18.0	123	Chemie (HOH)

Sequence modifications

A, B: 56 - 212 (UniProt: Q76353)

PDB	External Database	Details
Met 46	-	expression tag
Gly 47	-	expression tag
Ser 48	-	expression tag
Ser 49	-	expression tag
His 50	-	expression tag
His 51	-	expression tag
His 52	-	expression tag
His 53	-	expression tag
His 54	-	expression tag
His 55	-	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	2
	Total formula weight	36791.7
Non-Polymers*	Number of molecules	15
	Total formula weight	2152.9
All*	Total formula weight	38944.6

*Water molecules are not included.