8GT7

Structure of falcipain and human Stefin A mutant complex

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (A, C)	Cysteine proteinase falcipain 2a	polymer	241	27205.7	2	UniProt (Q8I6U4) Pfam (PF00112)	Plasmodium falciparum 3D7
2	B, D (B, D)	Cystatin-A	polymer	98	11048.5	2	UniProt (P01040) Pfam (PF00031)	Homo sapiens (human)	Cystatin-AS,Stefin-A
3	E (E)	LYS-GLU-ILE-VAL-ASN-PRO-LEU-THR-LYS	polymer	9	1043.3	1	UniProt (by SIFTS) (Q8I6U4)	Plasmodium falciparum 3D7
4	F (F)	VAL-ASN-PRO-LEU-THR-LYS-LYS-GLY-GLU	polymer	9	987.2	1	UniProt (by SIFTS) (Q8I6U4)	Plasmodium falciparum 3D7
5	AB, AE, AG, BE, CC... (A, B, C, F, D...)	GLYCEROL	non-polymer		92.1	65	Chemie (GOL)
6	BB, CB, DB, DH, EI... (A, D, F, B, C...)	SODIUM ION	non-polymer		23.0	44	Chemie (NA)
7	AA, AC, AF, AI, BA... (A, B, C, E, F...)	TETRAETHYLENE GLYCOL	non-polymer		194.2	48	Chemie (PG4)
8	FF, GA, GE, HA, TH (C, A, E)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
9	AD, AH, BD, BH, CD... (B, D, A, C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	54	Chemie (PEG)
10	BC, CI, GI, JD, KD... (B, F, C, E, A)	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL	non-polymer		370.4	12	Chemie (PE8)
11	BG, CG, EB, EH, MH... (D, A, E, B)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
12	II, JI, KI, LI, MI... (A, B, C, D, E...)	water	water		18.0	195	Chemie (HOH)

Sequence modifications

B, D: 1 - 98 (UniProt: P01040)

PDB	External Database	Details
Arg 68	Lys 68	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	78538.7
Non-Polymers*	Number of molecules	236
	Total formula weight	27473.1
All*	Total formula weight	106011.8

*Water molecules are not included.