Structure for peptidase C14.001: caspase-1

Summary Gene structure Alignment Tree Sequences Sequence features Distribution Structure Literature Substrates Pharma

PDB	Organism	Resolution	Comment
1ICE	Homo sapiens	2.60 Å	complex with inhibitor Ac-Tyr-Val-Ala-Asp-H
Catalytic residues are shown in ball-and-stick representation: His237 in purple and Cys285 in yellow. Ac-Tyr-Val-Asp is shown in grey in ball-and-stick representation.

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TERTIARY STRUCTURE DATA
Comment	Resolution	PDB	PDBe	SCOP	CATH	PDBSum	Proteopedia	Reference
Homo sapiens
complex with (3S)-N-methanesulfonyl-3-(1-[N-(2-naphtoyl)-Val]-Proamino)-4-oxobutanamide inhibitor	2.50 Å	1BMQ	1BMQ	1BMQ	1BMQ	1BMQ	1BMQ	Okamoto et al., 1999
complex with inhibitor ac-Trp-Glu-His-Asp	2.73 Å	1IBC	1IBC	1IBC	1IBC	1IBC	1IBC	Rano et al., 1997
complex with inhibitor Ac-Tyr-Val-Ala-Asp-H	2.60 Å	1ICE	1ICE	1ICE	1ICE	1ICE	1ICE	Wilson et al., 1994
complex with 3-(2- mercapto-acetylamino)-4-oxo-pentanoic acid	2.30 Å	1RWK	1RWK	1RWK	1RWK	1RWK	1RWK	O'Brien et al., 2005
complex with 4-oxo- 3-[2-(5-[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl- thiophen-2-yl)-acetylamino]-pentanoic acid	2.70 Å	1RWM	1RWM	1RWM	1RWM	1RWM	1RWM	O'Brien et al., 2005
complex with 3-2- ethyl-6-[4-(quinoxalin-2-ylamino)-benzoylamino]- hexanoylamino-4-oxo-butyric acid	2.00 Å	1RWN	1RWN	1RWN	1RWN	1RWN	1RWN	O'Brien et al., 2005
complex with 4-oxo- 3-6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2- yl-hexanoylamino-pentanoic acid	2.10 Å	1RWO	1RWO	1RWO	1RWO	1RWO	1RWO	O'Brien et al., 2005
complex with 3-6- [(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl- hexanoylamino-4-oxo-butyric acid	2.20 Å	1RWP	1RWP	1RWP	1RWP	1RWP	1RWP	O'Brien et al., 2005
complex with 5-[5- (1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl- pentylsulfamoyl]-2-hydroxy-benzoic acid	2.10 Å	1RWV	1RWV	1RWV	1RWV	1RWV	1RWV
complex with 4-oxo- 3-[(6-[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl- pyridine-3-carbonyl)-amino]-butyric acid	2.80 Å	1RWW	1RWW	1RWW	1RWW	1RWW	1RWW	Fahr et al., 2006
complex with 4-oxo- 3-6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl- hexanoylamino-butyric acid	1.85 Å	1RWX	1RWX	1RWX	1RWX	1RWX	1RWX	Fahr et al., 2006
Cys285Ala mutant	2.60 Å	1SC1	1SC1	1SC1	1SC1	1SC1	1SC1	Romanowski et al., 2004
Cys285Ala mutant; complex with malonate	1.80 Å	1SC3	1SC3	1SC3	1SC3	1SC3	1SC3	Romanowski et al., 2004
Cys285Ala mutant; after malonate complex dissociation	2.10 Å	1SC4	1SC4	1SC4	1SC4	1SC4	1SC4	Romanowski et al., 2004
Cys285Ala, Cys362Ala, Cys364Ala, Cys397Ala mutant; complex with 1-methyl-3- trifluoromethyl-1H-thieno[2,3-C]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide	3.30 Å	2FQQ	2FQQ	2FQQ	2FQQ	2FQQ	2FQQ	Scheer et al., 2006
Cys362Ala, Cys364Ala, Cys397Ala mutant; complex with 3-[2-(2- benzyloxycarbonylamino-3-methyl-butyrylamino)- propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)	2.20 Å	2H48	2H48	2H48	2H48	2H48	2H48	Scheer et al., 2006
Glu390Asp mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl- butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-vad- fmk)	2.00 Å	2H4W	2H4W	2H4W	2H4W	2H4W	2H4W	Datta et al., 2008
Arg286Lys mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl- butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-vad- fmk)	1.90 Å	2H4Y	2H4Y	2H4Y	2H4Y	2H4Y	2H4Y	Datta et al., 2008
Glu390Asp, Arg286Lys mutant; complex with 3-[2-(2- benzyloxycarbonylamino-3-methyl-butyrylamino)- propionylamino]-4-oxo-pentanoic acid	2.10 Å	2H51	2H51	2H51	2H51	2H51	2H51	Datta et al., 2008
Thr388Ala mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl- butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-vad- fmk)	1.80 Å	2H54	2H54	2H54	2H54	2H54	2H54	Datta et al., 2008
complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)- propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)	1.80 Å	2HBQ	2HBQ	2HBQ	2HBQ	2HBQ	2HBQ	Scheer et al., 2006
Arg286Ala mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl- butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD- FMK)	2.20 Å	2HBR	2HBR	2HBR	2HBR	2HBR	2HBR	Scheer et al., 2006
Glu390Ala mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl- butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD- FMK)	2.10 Å	2HBY	2HBY	2HBY	2HBY	2HBY	2HBY	Scheer et al., 2006
Arg286Ala, Glu390Ala mutant; complex with 3-[2-(2-benzyloxycarbonylamino-3- methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (Z-VAD-FMK)	1.90 Å	2HBZ	2HBZ	2HBZ	2HBZ	2HBZ	2HBZ	Scheer et al., 2006
mature peptidase	1.90 Å	3D6F	3D6F	3D6F	3D6F	3D6F	3D6F
mature peptidase	2.00 Å	3D6H	3D6H	3D6H	3D6H	3D6H	3D6H
mature peptidase	1.80 Å	3D6M	3D6M	3D6M	3D6M	3D6M	3D6M
procaspase-1 zymogen domain crystal strucutre	2.05 Å	3E4C	3E4C	3E4C	3E4C	3E4C	3E4C	Elliott et al., 2009
mature peptidase	2.60 Å	3NS7	3NS7	3NS7	3NS7	3NS7	3NS7	Galatsis et al., 2010
crystal structure of human caspase-1 with 2-((2-naphthoyl)-l-valyl)-4-hydroxy-n-((3s)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2- azabicyclo[2.2.2]octane-3-carboxamide (compound 1)	2.15 Å	5MMV	5MMV	5MMV	5MMV	5MMV	5MMV
crystal structure of human caspase-1 with (3s,6s,10as)-n-((2s,3s)-2- hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5- oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (pge-3935199)	2.53 Å	5MTK	5MTK	5MTK	5MTK	5MTK	5MTK
complex with ac-fltd-cmk	1.80 Å	6BZ9	6BZ9	6BZ9	6BZ9	6BZ9	6BZ9
crystal structure of human caspase-1 with n-3-[1-((s)-2-hydroxy-5- oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3, 4-tetrahydro-pyrimidin-5-yl-4-(quinoxalin-2-ylamino)-benzamide	1.80 Å	6F6R	6F6R	6F6R	6F6R	6F6R	6F6R