5NX3

Combinatorial Engineering of Proteolytically Resistant APPI Variants that Selectively Inhibit Human Kallikrein 6 for Cancer Therapy

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Kallikrein-6	polymer	223	24417.7	1	UniProt (Q92876) Pfam (PF00089)	Homo sapiens (Human)	Neurosin,Protease M,SP59,Serine protease 18,Serine protease 9,Zyme
2	B (B)	Amyloid-beta A4 protein	polymer	25	2945.1	1	UniProt (P05067)	Homo sapiens (Human)	ABPP,APPI,APP,Alzheimer disease amyloid protein,Amyloid precursor protein,Amyloid-beta precursor protein,Cerebral vascular amyloid peptide,CVAP,PreA4,Protease nexin-II,PN-II
3	C (D)	Amyloid-beta A4 protein	polymer	56	6324.0	1	UniProt (P05067) Pfam (PF00014)	Homo sapiens (Human)	ABPP,APPI,APP,Alzheimer disease amyloid protein,Amyloid precursor protein,Amyloid-beta precursor protein,Cerebral vascular amyloid peptide,CVAP,PreA4,Protease nexin-II,PN-II
4	D (C)	Amyloid-beta A4 protein	polymer	81	9251.1	1	UniProt (P05067) Pfam (PF00014)	Homo sapiens (Human)	ABPP,APPI,APP,Alzheimer disease amyloid protein,Amyloid precursor protein,Amyloid-beta precursor protein,Cerebral vascular amyloid peptide,CVAP,PreA4,Protease nexin-II,PN-II
5	E, F, G, H (A, B, D, C)	water	water		18.0	142	Chemie (HOH)

Sequence modifications

A: 16 - 245 (UniProt: Q92876)

PDB	External Database	Details
Gly 74	Arg 78	conflict
Gln 76	Arg 80	conflict
Gln 132	Asn 134	conflict

B: 3 - 15 (UniProt: P05067)

PDB	External Database	Details
Tyr -9	-	expression tag
Val -8	-	expression tag
Asp -7	-	expression tag
Tyr -6	-	expression tag
Lys -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Lys 0	-	expression tag
Glu 1	-	expression tag
Phe 2	-	expression tag

D: 20 - 60 (UniProt: P05067)

PDB	External Database	Details
Ala 16	-	expression tag
Leu 17	-	expression tag
Phe 18	-	expression tag
Phe 19	-	expression tag
Val 34	Phe 320	conflict
Arg 61	-	expression tag
His 62	-	expression tag
His 63	-	expression tag
His 64	-	expression tag
His 65	-	expression tag
His 66	-	expression tag
His 67	-	expression tag
Ala 68	-	expression tag
Ala 69	-	expression tag
Ala 70	-	expression tag
Asn 71	-	expression tag

C: 3 - 60 (UniProt: P05067)

PDB	External Database	Details
Tyr -9	-	expression tag
Val -8	-	expression tag
Asp -7	-	expression tag
Tyr -6	-	expression tag
Lys -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Lys 0	-	expression tag
Glu 1	-	expression tag
Phe 2	-	expression tag
Leu 17	Met 303	conflict
Phe 18	Ile 304	conflict
Phe 19	Ser 305	conflict
Val 34	Phe 320	conflict
Arg 61	-	expression tag
His 62	-	expression tag
His 63	-	expression tag
His 64	-	expression tag
His 65	-	expression tag
His 66	-	expression tag
His 67	-	expression tag
Ala 68	-	expression tag
Ala 69	-	expression tag
Ala 70	-	expression tag
Asn 71	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	42937.9
All*	Total formula weight	42937.9

*Water molecules are not included.