4RW3

Structural insights into substrate binding of brown spider venom class II phospholipases D

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Phospholipase D LiSicTox-alphaIA1bii	polymer	302	33739.7	1	UniProt (P0CE82) Pfam (PF13653) In PDB	Loxosceles intermedia (Brown spider)	PLD, Dermonecrotic toxin, Loxtox i4, Sphingomyelin phosphodiesterase D 1, SMD 1, SMase D 1, Sphingomyelinase D 1
2	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
4	A	D-MYO-INOSITOL-1-PHOSPHATE	non-polymer		258.1	1	Chemie (IPD)
5	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	A	OCTANOIC ACID (CAPRYLIC ACID)	non-polymer		144.2	1	Chemie (OCA)
7	A	HEPTANOIC ACID	non-polymer		130.2	1	Chemie (SHV)
8	A	DECANOIC ACID	non-polymer		172.3	2	Chemie (DKA)
9	A	PALMITIC ACID	non-polymer		256.4	3	Chemie (PLM)
10	A	N-TRIDECANOIC ACID	non-polymer		214.3	1	Chemie (TDA)
11		water	water		18.0	168	Chemie (HOH)

Sequence modifications

A: 2 - 280 (UniProt: P0CE82)

PDB	External Database	Details
Met -21	-	expression tag
Gly -20	-	expression tag
Ser -19	-	expression tag
Ser -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
Gly -9	-	expression tag
Leu -8	-	expression tag
Val -7	-	expression tag
Pro -6	-	expression tag
Arg -5	-	expression tag
Gly -4	-	expression tag
Ser -3	-	expression tag
His -2	-	expression tag
Met -1	-	expression tag
Leu 0	-	expression tag
Glu 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33739.7
Non-Polymers*	Number of molecules	13
	Total formula weight	2189.3
All*	Total formula weight	35929.0

*Water molecules are not included.