4Y1D

Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Integrase	polymer	167	18215.6	2	UniProt (F2WR39) Pfam (PF00665) UniProt (by SIFTS) (P12497) In PDB	Human immunodeficiency virus 1
2	D	Cyclic hexapeptide cyc[NdPopPKID]	polymer	6	725.8	1		synthetic construct
3	A, B	CADMIUM ION	non-polymer		112.4	4	Chemie (CD)
4	A, B	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	A, B	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
6		water	water		18.0	106	Chemie (HOH)

Sequence modifications

A, B: 50 - 212 (UniProt: F2WR39)

PDB	External Database	Details
Met 46	-	initiating methionine
Gly 47	-	expression tag
Ser 48	-	expression tag
His 49	-	expression tag
Ser 56	Cys 56	engineered mutation
Asp 131	Trp 131	engineered mutation
Asp 139	Phe 139	engineered mutation
His 185	Phe 185	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	37157.1
Non-Polymers*	Number of molecules	10
	Total formula weight	904.8
All*	Total formula weight	38061.9

*Water molecules are not included.