4AHV

Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification

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 (P12497) Pfam (PF00665)	HUMAN IMMUNODEFICIENCY VIRUS (HIV)	IN
2	C, D, E, M, N... (A, B)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
3	F, G (A)	ACETIC ACID	non-polymer		60.1	2	Chemie (ACY)
4	H, I, J, P, Q (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
5	K, R (A, B)	TRIS(HYDROXYETHYL)AMINOMETHANE	non-polymer		163.2	2	Chemie (TAM)
6	L, S (A, B)	1-[2-(1H-pyrazol-1-yl)phenyl]methanamine	non-polymer		173.2	2	Chemie (Z5P)
7	T, U (A, B)	water	water		18.0	171	Chemie (HOH)

Sequence modifications

A, B: 50 - 212 (UniProt: P12497)

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 1203	engineered mutation
Asp 139	Phe 1286	engineered mutation
His 185	Phe 1332	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	40089.3
Non-Polymers*	Number of molecules	17
	Total formula weight	1679.7
All*	Total formula weight	41769.0

*Water molecules are not included.