4K3N

Phosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptidases from Plasmodium falciparum

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... (A, B, C, D, E...)	M17 leucyl aminopeptidase	polymer	528	58709.0	12	UniProt (Q8IL11) Pfam (PF00883)	Plasmodium falciparum 3D7
2	AB, DA, DC, ED, FA... (E, C, H, K, F...)	ZINC ION	non-polymer		65.4	24	Chemie (ZN)
3	EA, EC, FD, JB, LC... (C, H, K, F, I...)	CARBONATE ION	non-polymer		60.0	12	Chemie (CO3)
4	BB, GA, GC, HD, LB... (E, C, H, K, F...)	{(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid	non-polymer		253.2	12	Chemie (1OT)
5	AA, CB, DB, HA, HC... (B, E, C, H, K...)	SULFATE ION	non-polymer		96.1	21	Chemie (SO4)
6	AC, AD, BC, BD, CC... (G, J, E, C, K...)	PENTAETHYLENE GLYCOL	non-polymer		238.3	34	Chemie (1PE)
7	BA, CA, DD, HB, IC... (B, J, E, H, C...)	NONAETHYLENE GLYCOL	non-polymer		414.5	12	Chemie (2PE)
8	AE, BE, CE, DE, EE... (D, E, F, G, H...)	water	water		18.0	1784	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L: 84 - 605 (UniProt: Q8IL11)

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
His 611	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	704507.7
Non-Polymers*	Number of molecules	115
	Total formula weight	20420.9
All*	Total formula weight	724928.6

*Water molecules are not included.