4CEB

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

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, H, I (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
3	E, J (A, B)	ACETIC ACID	non-polymer		60.1	2	Chemie (ACY)
4	F, K (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	G, L (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	M, N (B)	(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium	non-polymer		575.6	2	Chemie (ZSV)
7	O, P (A, B)	water	water		18.0	143	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	12
	Total formula weight	1963.9
All*	Total formula weight	42053.3

*Water molecules are not included.