3ZSO

Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based 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, D, E, F, L... (A, B)	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
3	G, H, I, P (A, B)	ACETIC ACID	non-polymer		60.1	4	Chemie (ACY)
4	J, Q (A, B)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
5	K, R (A, B)	5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid	non-polymer		594.7	2	Chemie (O2N)
6	S, T (A, B)	water	water		18.0	166	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	16
	Total formula weight	2244.0
All*	Total formula weight	39035.7

*Water molecules are not included.