4HVA

Mechanistic and Structural Understanding of Uncompetitive Inhibitors of Caspase-6

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)	Caspase-6	polymer	265	30467.9	2	UniProt (P55212) Pfam (PF00656)	Homo sapiens (human)	CASP-6, Apoptotic protease Mch-2, Caspase-6 subunit p18, Caspase-6 subunit p11
2	C, D (C, D)	VEID Inhibitor	polymer	5	789.2	2	BIRD (PRD_000960)
3	E, F (A, B)	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide	non-polymer		406.4	2	Chemie (4HV)
4	G, H, I, J (A, B, C, D)	water	water		18.0	278	Chemie (HOH)

Sequence modifications

A, B: 24 - 293 (UniProt: P55212)

PDB	External Database	Details
-	Val 178	deletion
-	Asp 179	deletion
-	Asn 180	deletion
-	Gln 181	deletion
-	Thr 182	deletion
-	Glu 183	deletion
-	Lys 184	deletion
-	Leu 185	deletion
-	Asp 186	deletion
-	Thr 187	deletion
-	Asn 188	deletion
-	Ile 189	deletion
-	Thr 190	deletion
-	Glu 191	deletion
Gly 294	-	expression tag
Asn 295	-	expression tag
Ser 296	-	expression tag
His 297	-	expression tag
His 298	-	expression tag
His 299	-	expression tag
His 300	-	expression tag
His 301	-	expression tag
His 302	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	62514.2
Non-Polymers*	Number of molecules	2
	Total formula weight	812.9
All*	Total formula weight	63327.1

*Water molecules are not included.