3NF6

Structural basis for a new mechanism of inhibition of HIV 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	183	20044.7	2	UniProt (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497)	Human immunodeficiency virus 1
2	C, D, J, K (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
3	E, L, M, N (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
4	F, O (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	G, P (A, B)	ACETIC ACID	non-polymer		60.1	2	Chemie (ACY)
6	H, I, Q, R (A, B)	5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid	non-polymer		311.3	4	Chemie (IMV)
7	S, T (A, B)	water	water		18.0	112	Chemie (HOH)

Sequence modifications

A, B: 50 - 212 (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	2
	Total formula weight	40089.3
Non-Polymers*	Number of molecules	16
	Total formula weight	2068.7
All*	Total formula weight	42158.0

*Water molecules are not included.