8CBT

HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor MUT872

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	Integrase	polymer	233	25904.5	4	UniProt (P12497) Pfam (PF00665) In PDB	Human immunodeficiency virus 1	IN
2	B, D	(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid	non-polymer		378.5	2	Chemie (W2Q)
3	B, C, D	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
4	B, D	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	C, D	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
6	C	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7		water	water		18.0	158	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	14
	Total formula weight	1575.8
All*	Total formula weight	105194.0

*Water molecules are not included.