4AHT

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, J, K... (A, B)	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
3	F, G, P (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	H, Q (A, B)	TRIS(HYDROXYETHYL)AMINOMETHANE	non-polymer		163.2	2	Chemie (TAM)
5	I, R (A, B)	1,3-benzodioxole-4-carboxylic acid	non-polymer		166.1	2	Chemie (Q6T)
6	O (B)	ACETIC ACID	non-polymer		60.1	1	Chemie (ACY)
7	S, T (A, B)	water	water		18.0	178	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	16
	Total formula weight	1673.5
All*	Total formula weight	41762.8

*Water molecules are not included.