8CBS

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT871

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Integrase	polymer	233	25904.5	4	UniProt (P12497) Pfam (PF00665)	Human immunodeficiency virus 1	IN
2	E, F, H, I, J... (A, B, C, D)	1,2-ETHANEDIOL	non-polymer		62.1	14	Chemie (EDO)
3	G (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	L, P (B, D)	(2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid	non-polymer		408.5	2	Chemie (U5L)
5	M, V (B, D)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6	AA, X, Y, Z (D, A, B, C)	water	water		18.0	226	Chemie (HOH)

Sequence modifications

A, B, C, D: 220 - 288 (UniProt: P12497)

PDB	External Database	Details
Ser 219	-	expression tag
Glu 243	Trp 1390	engineered mutation

A, B, C, D: 289 - 451 (UniProt: P12497)

PDB	External Database	Details
Lys 424	Phe 1332	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	103618.1
Non-Polymers*	Number of molecules	19
	Total formula weight	1770.1
All*	Total formula weight	105388.2

*Water molecules are not included.