3AO2

Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase

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)	POL polyprotein	polymer	163	17770.1	2	UniProt (Q72498) Pfam (PF00665) UniProt (by SIFTS) (P04585)	Human immunodeficiency virus 1
2	C, D, K, L (A, B)	CADMIUM ION	non-polymer		112.4	4	Chemie (CD)
3	E, M (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	F, G, N, O (A, B)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	H (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
6	I, Q (A, B)	3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine	non-polymer		296.1	2	Chemie (AVX)
7	J (A)	(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL	non-polymer		154.3	1	Chemie (DTV)
8	P (B)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	1	Chemie (DTT)
9	R, S (A, B)	water	water		18.0	118	Chemie (HOH)

Sequence modifications

A, B: 50 - 212 (UniProt: Q72498)

PDB	External Database	Details
Ser 56	Cys 771	engineered mutation
Gly 123	Ser 838	engineered mutation
Ala 124	Thr 839	engineered mutation
Arg 127	Lys 842	engineered mutation
Asp 131	Trp 846	engineered mutation
Asp 139	Phe 854	engineered mutation
His 185	Phe 900	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	35540.3
Non-Polymers*	Number of molecules	15
	Total formula weight	1829.8
All*	Total formula weight	37370.1

*Water molecules are not included.