1BMQ

CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: CATH
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification
Pharos: Disease Associations

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d1bmq.1	Alpha and beta proteins (a/b)	Caspase-like	Caspase-like	Caspase catalytic domain	Interleukin-1beta converting enzyme (a cysteine protease)	human (Homo sapiens ) [TaxId: 9606 ],	SCOPe (2.08)
B	d1bmq.1	Alpha and beta proteins (a/b)	Caspase-like	Caspase-like	Caspase catalytic domain	Interleukin-1beta converting enzyme (a cysteine protease)	human (Homo sapiens ) [TaxId: 9606 ],	SCOPe (2.08)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
A	3.40.50.1460	Alpha Beta	3-Layer(aba) Sandwich	Rossmann fold		CATH (4.3.0)
B	3.30.70.1470	Alpha Beta	2-Layer Sandwich	Alpha-Beta Plaits	Caspase-like	CATH (4.3.0)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A	PF00656	Caspase domain (Peptidase_C14)	Caspase domain	-	Domain
B	PF00656	Caspase domain (Peptidase_C14)	Caspase domain	-	Domain

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A	PROTEIN (INTERLEUKIN-1 BETA CONVERTASE)	protein binding binding enzyme binding protease binding caspase binding peptidase activity catalytic activity, acting on a protein hydrolase activity catalytic activity endopeptidase activity enzyme regulator activity enzyme activator activity peptidase regulator activity molecular function activator activity protein binding binding enzyme binding protease binding caspase binding peptidase activity catalytic activity, acting on a protein hydrolase activity catalytic activity endopeptidase activity enzyme regulator activity enzyme activator activity peptidase regulator activity molecular function activator activity cysteine-type endopeptidase activator activity involved in apoptotic process molecular function regulator activity cysteine-type endopeptidase regulator activity involved in apoptotic process peptidase activator activity peptidase activator activity involved in apoptotic process identical protein binding cysteine-type peptidase activity cysteine-type endopeptidase activity kinase binding CARD domain binding protein domain specific binding	cellular response to stimulus positive regulation of cell communication response to organic substance regulation of cellular process positive regulation of signal transduction response to stimulus signaling positive regulation of biological process response to cytokine regulation of signal transduction positive regulation of response to cytokine stimulus cytokine-mediated signaling pathway cell communication positive regulation of tumor necrosis factor-mediated signaling pathway positive regulation of response to stimulus cellular response to stimulus positive regulation of cell communication response to organic substance regulation of cellular process positive regulation of signal transduction response to stimulus signaling positive regulation of biological process response to cytokine regulation of signal transduction positive regulation of response to cytokine stimulus cytokine-mediated signaling pathway cell communication positive regulation of tumor necrosis factor-mediated signaling pathway positive regulation of response to stimulus cellular response to tumor necrosis factor tumor necrosis factor-mediated signaling pathway cellular response to cytokine stimulus cellular response to organic substance signal transduction positive regulation of cellular process regulation of biological process regulation of signaling cell surface receptor signaling pathway regulation of tumor necrosis factor-mediated signaling pathway regulation of cytokine-mediated signaling pathway biological regulation regulation of response to cytokine stimulus cellular response to chemical stimulus regulation of response to stimulus response to chemical regulation of cell communication cellular process response to tumor necrosis factor positive regulation of cytokine-mediated signaling pathway positive regulation of signaling organonitrogen compound metabolic process cellular biosynthetic process cellular metabolic process primary metabolic process gene expression macromolecule biosynthetic process protein maturation organic substance metabolic process protein autoprocessing biosynthetic process proteolysis organic substance biosynthetic process protein processing metabolic process protein metabolic process macromolecule metabolic process regulation of defense response regulation of response to external stimulus defense response response to external stimulus regulation of inflammatory response positive regulation of response to external stimulus positive regulation of inflammatory response regulation of response to stress response to stress positive regulation of defense response inflammatory response cellular component organization cellular component biogenesis cellular component assembly protein-containing complex organization protein-containing complex assembly AIM2 inflammasome complex assembly cellular component organization or biogenesis pyroptosis cell death programmed cell death apoptotic process regulation of apoptotic process regulation of programmed cell death multicellular organismal process cytokine precursor processing signaling receptor ligand precursor processing cytokine production biological process involved in interspecies interaction between organisms response to other organism response to biotic stimulus defense response to bacterium defense response to other organism response to bacterium response to external biotic stimulus interleukin-1 production positive regulation of cellular metabolic process regulation of interleukin-1 beta production positive regulation of macromolecule biosynthetic process positive regulation of metabolic process positive regulation of interleukin-1 beta production positive regulation of biosynthetic process regulation of cytokine production regulation of multicellular organismal process positive regulation of interleukin-1 production positive regulation of macromolecule metabolic process regulation of biosynthetic process regulation of interleukin-1 production regulation of cellular metabolic process regulation of macromolecule metabolic process regulation of cellular biosynthetic process regulation of gene expression interleukin-1 beta production positive regulation of gene expression positive regulation of multicellular organismal process regulation of macromolecule biosynthetic process positive regulation of cytokine production regulation of metabolic process positive regulation of cellular biosynthetic process response to osmotic stress cellular response to chemical stress cellular response to osmotic stress intracellular signal transduction cellular response to environmental stimulus osmosensory signaling pathway cellular response to stress response to abiotic stimulus cellular response to abiotic stimulus defense response to symbiont defense response to virus response to virus positive regulation of canonical NF-kappaB signal transduction regulation of intracellular signal transduction intracellular signaling cassette positive regulation of intracellular signal transduction canonical NF-kappaB signal transduction regulation of canonical NF-kappaB signal transduction response to lipid cellular response to lipopolysaccharide response to oxygen-containing compound cellular response to molecule of bacterial origin response to lipopolysaccharide cellular response to oxygen-containing compound cellular response to biotic stimulus cellular response to lipid response to molecule of bacterial origin icosanoid metabolic process small molecule biosynthetic process oxoacid metabolic process carboxylic acid metabolic process organic acid biosynthetic process organic acid metabolic process carboxylic acid biosynthetic process icosanoid biosynthetic process small molecule metabolic process regulation of catalytic activity positive regulation of protein metabolic process positive regulation of peptidase activity positive regulation of cysteine-type endopeptidase activity involved in apoptotic process regulation of primary metabolic process positive regulation of molecular function regulation of cysteine-type endopeptidase activity involved in apoptotic process regulation of proteolysis regulation of endopeptidase activity regulation of cysteine-type endopeptidase activity regulation of protein metabolic process regulation of peptidase activity positive regulation of catalytic activity regulation of molecular function positive regulation of hydrolase activity positive regulation of cysteine-type endopeptidase activity regulation of hydrolase activity positive regulation of endopeptidase activity positive regulation of proteolysis response to type II interferon cellular response to type II interferon innate immune response immune response immune system process positive regulation of response to biotic stimulus regulation of response to biotic stimulus pattern recognition receptor signaling pathway immune response-activating signaling pathway immune response-regulating signaling pathway positive regulation of immune response regulation of immune system process positive regulation of immune system process innate immune response-activating signaling pathway positive regulation of innate immune response regulation of innate immune response activation of innate immune response regulation of immune response activation of immune response response to mechanical stimulus cellular response to mechanical stimulus cellular response to external stimulus positive regulation of interleukin-18 production regulation of interleukin-18 production interleukin-18 production	intracellular anatomical structure cytoplasm cellular anatomical entity cytosol canonical inflammasome complex protein-containing complex AIM2 inflammasome complex polymeric cytoskeletal fiber intracellular organelle cytoskeleton organelle intracellular non-membrane-bounded organelle supramolecular fiber microtubule intracellular anatomical structure cytoplasm cellular anatomical entity cytosol canonical inflammasome complex protein-containing complex AIM2 inflammasome complex polymeric cytoskeletal fiber intracellular organelle cytoskeleton organelle intracellular non-membrane-bounded organelle supramolecular fiber microtubule supramolecular polymer supramolecular complex microtubule cytoskeleton non-membrane-bounded organelle membrane-bounded organelle nucleus membrane-enclosed lumen intracellular membrane-bounded organelle nucleolus intracellular organelle lumen organelle lumen nuclear lumen protease inhibitor complex peptidase inhibitor complex IPAF inflammasome complex cell periphery plasma membrane membrane NLRP3 inflammasome complex NLRP1 inflammasome complex
B	PROTEIN (INTERLEUKIN-1 BETA CONVERTASE)	protein binding binding enzyme binding protease binding caspase binding peptidase activity catalytic activity, acting on a protein hydrolase activity catalytic activity endopeptidase activity enzyme regulator activity enzyme activator activity peptidase regulator activity molecular function activator activity protein binding binding enzyme binding protease binding caspase binding peptidase activity catalytic activity, acting on a protein hydrolase activity catalytic activity endopeptidase activity enzyme regulator activity enzyme activator activity peptidase regulator activity molecular function activator activity cysteine-type endopeptidase activator activity involved in apoptotic process molecular function regulator activity cysteine-type endopeptidase regulator activity involved in apoptotic process peptidase activator activity peptidase activator activity involved in apoptotic process identical protein binding cysteine-type peptidase activity cysteine-type endopeptidase activity kinase binding CARD domain binding protein domain specific binding	cellular response to stimulus positive regulation of cell communication response to organic substance regulation of cellular process positive regulation of signal transduction response to stimulus signaling positive regulation of biological process response to cytokine regulation of signal transduction positive regulation of response to cytokine stimulus cytokine-mediated signaling pathway cell communication positive regulation of tumor necrosis factor-mediated signaling pathway positive regulation of response to stimulus cellular response to stimulus positive regulation of cell communication response to organic substance regulation of cellular process positive regulation of signal transduction response to stimulus signaling positive regulation of biological process response to cytokine regulation of signal transduction positive regulation of response to cytokine stimulus cytokine-mediated signaling pathway cell communication positive regulation of tumor necrosis factor-mediated signaling pathway positive regulation of response to stimulus cellular response to tumor necrosis factor tumor necrosis factor-mediated signaling pathway cellular response to cytokine stimulus cellular response to organic substance signal transduction positive regulation of cellular process regulation of biological process regulation of signaling cell surface receptor signaling pathway regulation of tumor necrosis factor-mediated signaling pathway regulation of cytokine-mediated signaling pathway biological regulation regulation of response to cytokine stimulus cellular response to chemical stimulus regulation of response to stimulus response to chemical regulation of cell communication cellular process response to tumor necrosis factor positive regulation of cytokine-mediated signaling pathway positive regulation of signaling organonitrogen compound metabolic process cellular biosynthetic process cellular metabolic process primary metabolic process gene expression macromolecule biosynthetic process protein maturation organic substance metabolic process protein autoprocessing biosynthetic process proteolysis organic substance biosynthetic process protein processing metabolic process protein metabolic process macromolecule metabolic process regulation of defense response regulation of response to external stimulus defense response response to external stimulus regulation of inflammatory response positive regulation of response to external stimulus positive regulation of inflammatory response regulation of response to stress response to stress positive regulation of defense response inflammatory response cellular component organization cellular component biogenesis cellular component assembly protein-containing complex organization protein-containing complex assembly AIM2 inflammasome complex assembly cellular component organization or biogenesis pyroptosis cell death programmed cell death apoptotic process regulation of apoptotic process regulation of programmed cell death multicellular organismal process cytokine precursor processing signaling receptor ligand precursor processing cytokine production biological process involved in interspecies interaction between organisms response to other organism response to biotic stimulus defense response to bacterium defense response to other organism response to bacterium response to external biotic stimulus interleukin-1 production positive regulation of cellular metabolic process regulation of interleukin-1 beta production positive regulation of macromolecule biosynthetic process positive regulation of metabolic process positive regulation of interleukin-1 beta production positive regulation of biosynthetic process regulation of cytokine production regulation of multicellular organismal process positive regulation of interleukin-1 production positive regulation of macromolecule metabolic process regulation of biosynthetic process regulation of interleukin-1 production regulation of cellular metabolic process regulation of macromolecule metabolic process regulation of cellular biosynthetic process regulation of gene expression interleukin-1 beta production positive regulation of gene expression positive regulation of multicellular organismal process regulation of macromolecule biosynthetic process positive regulation of cytokine production regulation of metabolic process positive regulation of cellular biosynthetic process response to osmotic stress cellular response to chemical stress cellular response to osmotic stress intracellular signal transduction cellular response to environmental stimulus osmosensory signaling pathway cellular response to stress response to abiotic stimulus cellular response to abiotic stimulus defense response to symbiont defense response to virus response to virus positive regulation of canonical NF-kappaB signal transduction regulation of intracellular signal transduction intracellular signaling cassette positive regulation of intracellular signal transduction canonical NF-kappaB signal transduction regulation of canonical NF-kappaB signal transduction response to lipid cellular response to lipopolysaccharide response to oxygen-containing compound cellular response to molecule of bacterial origin response to lipopolysaccharide cellular response to oxygen-containing compound cellular response to biotic stimulus cellular response to lipid response to molecule of bacterial origin icosanoid metabolic process small molecule biosynthetic process oxoacid metabolic process carboxylic acid metabolic process organic acid biosynthetic process organic acid metabolic process carboxylic acid biosynthetic process icosanoid biosynthetic process small molecule metabolic process regulation of catalytic activity positive regulation of protein metabolic process positive regulation of peptidase activity positive regulation of cysteine-type endopeptidase activity involved in apoptotic process regulation of primary metabolic process positive regulation of molecular function regulation of cysteine-type endopeptidase activity involved in apoptotic process regulation of proteolysis regulation of endopeptidase activity regulation of cysteine-type endopeptidase activity regulation of protein metabolic process regulation of peptidase activity positive regulation of catalytic activity regulation of molecular function positive regulation of hydrolase activity positive regulation of cysteine-type endopeptidase activity regulation of hydrolase activity positive regulation of endopeptidase activity positive regulation of proteolysis response to type II interferon cellular response to type II interferon innate immune response immune response immune system process positive regulation of response to biotic stimulus regulation of response to biotic stimulus pattern recognition receptor signaling pathway immune response-activating signaling pathway immune response-regulating signaling pathway positive regulation of immune response regulation of immune system process positive regulation of immune system process innate immune response-activating signaling pathway positive regulation of innate immune response regulation of innate immune response activation of innate immune response regulation of immune response activation of immune response response to mechanical stimulus cellular response to mechanical stimulus cellular response to external stimulus positive regulation of interleukin-18 production regulation of interleukin-18 production interleukin-18 production	intracellular anatomical structure cytoplasm cellular anatomical entity cytosol canonical inflammasome complex protein-containing complex AIM2 inflammasome complex polymeric cytoskeletal fiber intracellular organelle cytoskeleton organelle intracellular non-membrane-bounded organelle supramolecular fiber microtubule intracellular anatomical structure cytoplasm cellular anatomical entity cytosol canonical inflammasome complex protein-containing complex AIM2 inflammasome complex polymeric cytoskeletal fiber intracellular organelle cytoskeleton organelle intracellular non-membrane-bounded organelle supramolecular fiber microtubule supramolecular polymer supramolecular complex microtubule cytoskeleton non-membrane-bounded organelle membrane-bounded organelle nucleus membrane-enclosed lumen intracellular membrane-bounded organelle nucleolus intracellular organelle lumen organelle lumen nuclear lumen protease inhibitor complex peptidase inhibitor complex IPAF inflammasome complex cell periphery plasma membrane membrane NLRP3 inflammasome complex NLRP1 inflammasome complex

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A	IPR029030	Caspase-like domain superfamily	Homologous Superfamily
A	IPR001309	Peptidase C14, p20 domain	Domain
A	IPR011600	Peptidase C14, caspase domain	Domain
A	IPR016129	Peptidase family C14A, His active site	Active Site
A	IPR015917	Peptidase C14A, caspase catalytic domain	Domain
A	IPR011029	Death-like domain superfamily	Homologous Superfamily
A	IPR033139	Peptidase family C14A, cysteine active site	Active Site
A	IPR002138	Peptidase C14, caspase non-catalytic subunit p10	Domain
A	IPR001315	CARD domain	Domain
B	IPR029030	Caspase-like domain superfamily	Homologous Superfamily
B	IPR001309	Peptidase C14, p20 domain	Domain
B	IPR011600	Peptidase C14, caspase domain	Domain
B	IPR016129	Peptidase family C14A, His active site	Active Site
B	IPR015917	Peptidase C14A, caspase catalytic domain	Domain
B	IPR011029	Death-like domain superfamily	Homologous Superfamily
B	IPR033139	Peptidase family C14A, cysteine active site	Active Site
B	IPR002138	Peptidase C14, caspase non-catalytic subunit p10	Domain
B	IPR001315	CARD domain	Domain

Pharos: Disease Associations Pharos Homepage Annotation

Chains	Drug Target	Associated Disease
A	Pharos: P29466	status epilepticus Liver Cirrhosis, Experimental amyotrophic lateral sclerosis type 1 obesity disorder kidney disease allergic disease hyperhomocysteinemia multiple sclerosis pneumonia inflammatory bowel disease juvenile dermatomyositis lung cancer malignant glioma atherosclerosis breast cancer status epilepticus Liver Cirrhosis, Experimental amyotrophic lateral sclerosis type 1 obesity disorder kidney disease allergic disease hyperhomocysteinemia multiple sclerosis pneumonia inflammatory bowel disease juvenile dermatomyositis lung cancer malignant glioma atherosclerosis breast cancer neurodegenerative disease Crohn disease pilocytic astrocytoma pneumonitis Sjogren syndrome inborn carbohydrate metabolic disorder subependymal giant cell astrocytoma lung carcinoma malignant mesothelioma autoimmune disease chronic kidney disease ovarian cancer cutaneous lupus erythematosus plasma cell myeloma psoriasis ulcerative colitis large cell medulloblastoma lung adenocarcinoma malignant colon neoplasm arthritic joint disease B-cell chronic lymphocytic leukemia nephrosclerosis non-small cell lung carcinoma cystic fibrosis glioblastoma
B	Pharos: P29466	status epilepticus Liver Cirrhosis, Experimental amyotrophic lateral sclerosis type 1 obesity disorder kidney disease allergic disease hyperhomocysteinemia multiple sclerosis pneumonia inflammatory bowel disease juvenile dermatomyositis lung cancer malignant glioma atherosclerosis breast cancer status epilepticus Liver Cirrhosis, Experimental amyotrophic lateral sclerosis type 1 obesity disorder kidney disease allergic disease hyperhomocysteinemia multiple sclerosis pneumonia inflammatory bowel disease juvenile dermatomyositis lung cancer malignant glioma atherosclerosis breast cancer neurodegenerative disease Crohn disease pilocytic astrocytoma pneumonitis Sjogren syndrome inborn carbohydrate metabolic disorder subependymal giant cell astrocytoma lung carcinoma malignant mesothelioma autoimmune disease chronic kidney disease ovarian cancer cutaneous lupus erythematosus plasma cell myeloma psoriasis ulcerative colitis large cell medulloblastoma lung adenocarcinoma malignant colon neoplasm arthritic joint disease B-cell chronic lymphocytic leukemia nephrosclerosis non-small cell lung carcinoma cystic fibrosis glioblastoma

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.