6VLM

Core Catalytic Domain of HIV Integrase in complex with virtual screening hit

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	177	19515.2	2	UniProt (A0A0U2U525) Pfam (PF00665) UniProt (by SIFTS) (P03367)	Human immunodeficiency virus 1
2	C, D, E (A, B)	[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid	non-polymer		342.8	3	Chemie (R2D)
3	F, G (A, B)	water	water		18.0	47	Chemie (HOH)

Sequence modifications

A, B: 49 - 212 (UniProt: A0A0U2U525)

PDB	External Database	Details
Met 36	-	initiating methionine
Ala 37	-	expression tag
His 38	-	expression tag
His 39	-	expression tag
His 40	-	expression tag
His 41	-	expression tag
His 42	-	expression tag
His 43	-	expression tag
Leu 44	-	expression tag
Val 45	-	expression tag
Pro 46	-	expression tag
Arg 47	-	expression tag
Gly 48	-	expression tag
Ser 49	Ala 49	conflict
Ser 56	Cys 56	conflict
Asp 139	Phe 139	conflict
His 185	Phe 185	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	39030.4
Non-Polymers*	Number of molecules	3
	Total formula weight	1028.4
All*	Total formula weight	40058.8

*Water molecules are not included.