8QKE

PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	subtilisin	polymer	631	69885.4	2	UniProt (E6Y8B9) Pfam (PF18213) Pfam (PF00082) In PDB	Plasmodium vivax (malaria parasite P. vivax)
2	C, D	Peptidomimetic Inhibitor (MH-13)	polymer	7	628.7	2		synthetic construct
3	A, B	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
5	A, B	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
6		water	water		18.0	395	Chemie (HOH)

Sequence modifications

A, B: 26 - 630 (UniProt: E6Y8B9)

PDB	External Database	Details
Met 6	-	initiating methionine
Lys 7	-	expression tag
Leu 8	-	expression tag
Cys 9	-	expression tag
Ile 10	-	expression tag
Leu 11	-	expression tag
Leu 12	-	expression tag
Ala 13	-	expression tag
Val 14	-	expression tag
Val 15	-	expression tag
Ala 16	-	expression tag
Phe 17	-	expression tag
Val 18	-	expression tag
Gly 19	-	expression tag
Leu 20	-	expression tag
Ser 21	-	expression tag
Leu 22	-	expression tag
Gly 23	-	expression tag
Arg 24	-	expression tag
Ser 25	-	expression tag
Ser 361	Asn 361	engineered mutation
Ser 432	Asn 432	engineered mutation
Ser 445	Asn 445	engineered mutation
His 631	-	expression tag
His 632	-	expression tag
His 633	-	expression tag
His 634	-	expression tag
His 635	-	expression tag
His 636	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	141028.2
Non-Polymers*	Number of molecules	9
	Total formula weight	653.8
All*	Total formula weight	141682.0

*Water molecules are not included.