6EE2

X-ray crystal structure of Pf-M17 in complex with inhibitor 6i and regulatory zinc ion

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, E...	Pf-M17	polymer	526	58439.6	12	UniProt (W4I9J7) Pfam (PF00883) In PDB	Plasmodium falciparum NF135/5.C10
2	I, C, F, L, A...	CARBONATE ION	non-polymer		60.0	12	Chemie (CO3)
3	I, C, F, L, A...	ZINC ION	non-polymer		65.4	12	Chemie (ZN)
4	B, I, C, F, L...	N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide	non-polymer		406.4	12	Chemie (J1V)
5	K, E, B, F, L...	SULFATE ION	non-polymer		96.1	23	Chemie (SO4)
6	E, H, K, B, L...	PENTAETHYLENE GLYCOL	non-polymer		238.3	37	Chemie (1PE)
7	K, E, B, C, J...	DIMETHYL SULFOXIDE	non-polymer		78.1	9	Chemie (DMS)
8	I	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
9		water	water		18.0	4000	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L: 85 - 605 (UniProt: W4I9J7)

PDB	External Database	Details
Gln 152	Asn 152	engineered mutation
Gln 515	Asn 515	engineered mutation
Gln 546	Asn 546	engineered mutation
His 606	-	expression tag
His 607	-	expression tag
His 608	-	expression tag
His 609	-	expression tag
His 610	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	701275.5
Non-Polymers*	Number of molecules	107
	Total formula weight	18234.9
All*	Total formula weight	719510.4

*Water molecules are not included.