4N5D

Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Caspase-6	polymer	282	32313.9	2	UniProt (P55212) Pfam (PF00656) In PDB	Homo sapiens (human)	CASP-6, Apoptotic protease Mch-2, Caspase-6 subunit p18, Caspase-6 subunit p11
2	A	6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one	non-polymer		190.2	1	Chemie (2FQ)
3	A, B	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
4	A, B	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
5		water	water		18.0	230	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 21	-	initiating methionine
Gly 22	-	expression tag
Ser 23	-	expression tag
Ala 163	Cys 163	engineered mutation
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	2
	Total formula weight	64627.7
Non-Polymers*	Number of molecules	5
	Total formula weight	616.5
All*	Total formula weight	65244.2

*Water molecules are not included.