9FM5

PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (AL-97)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	subtilisin	polymer	631	69885.4	2	UniProt (E6Y8B9) Pfam (PF18213) Pfam (PF00082) UniProt (by SIFTS) (A5KB03)	Plasmodium vivax (malaria parasite P. vivax)
2	C, D (D, E)	5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE	polymer	8	858.9	2		synthetic construct
3	E, F, G, J, K... (A, B)	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
4	H, M (A, B)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	2	Chemie (NAG)
5	I, N, O (A, B)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
6	P, Q, R, S (A, B, D, E)	water	water		18.0	461	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	141488.7
Non-Polymers*	Number of molecules	11
	Total formula weight	971.1
All*	Total formula weight	142459.8

*Water molecules are not included.