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3DEJ

Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors

Functional Information from GO Data
ChainGOidnamespacecontents
A0001554biological_processluteolysis
A0001666biological_processresponse to hypoxia
A0001782biological_processB cell homeostasis
A0001818biological_processnegative regulation of cytokine production
A0002020molecular_functionprotease binding
A0004175molecular_functionendopeptidase activity
A0004190molecular_functionaspartic-type endopeptidase activity
A0004197molecular_functioncysteine-type endopeptidase activity
A0004861molecular_functioncyclin-dependent protein serine/threonine kinase inhibitor activity
A0005123molecular_functiondeath receptor binding
A0005515molecular_functionprotein binding
A0005634cellular_componentnucleus
A0005654cellular_componentnucleoplasm
A0005737cellular_componentcytoplasm
A0005829cellular_componentcytosol
A0006508biological_processproteolysis
A0006915biological_processapoptotic process
A0006974biological_processDNA damage response
A0007413biological_processaxonal fasciculation
A0007507biological_processheart development
A0007605biological_processsensory perception of sound
A0007611biological_processlearning or memory
A0008047molecular_functionenzyme activator activity
A0008233molecular_functionpeptidase activity
A0008234molecular_functioncysteine-type peptidase activity
A0008627biological_processintrinsic apoptotic signaling pathway in response to osmotic stress
A0009410biological_processresponse to xenobiotic stimulus
A0009411biological_processresponse to UV
A0009611biological_processresponse to wounding
A0009749biological_processresponse to glucose
A0010033biological_processobsolete response to organic substance
A0010038biological_processresponse to metal ion
A0010165biological_processresponse to X-ray
A0014070biological_processresponse to organic cyclic compound
A0016005molecular_functionphospholipase A2 activator activity
A0016241biological_processregulation of macroautophagy
A0016485biological_processprotein processing
A0021766biological_processhippocampus development
A0030163biological_processprotein catabolic process
A0030182biological_processneuron differentiation
A0030216biological_processkeratinocyte differentiation
A0030218biological_processerythrocyte differentiation
A0030220biological_processplatelet formation
A0030889biological_processnegative regulation of B cell proliferation
A0031264cellular_componentdeath-inducing signaling complex
A0031647biological_processregulation of protein stability
A0032025biological_processresponse to cobalt ion
A0032355biological_processresponse to estradiol
A0032496biological_processresponse to lipopolysaccharide
A0034349biological_processglial cell apoptotic process
A0034612biological_processresponse to tumor necrosis factor
A0035094biological_processresponse to nicotine
A0035556biological_processintracellular signal transduction
A0042542biological_processresponse to hydrogen peroxide
A0043025cellular_componentneuronal cell body
A0043029biological_processT cell homeostasis
A0043065biological_processpositive regulation of apoptotic process
A0043200biological_processresponse to amino acid
A0043525biological_processpositive regulation of neuron apoptotic process
A0044346biological_processfibroblast apoptotic process
A0044877molecular_functionprotein-containing complex binding
A0045165biological_processcell fate commitment
A0045786biological_processnegative regulation of cell cycle
A0046007biological_processnegative regulation of activated T cell proliferation
A0048011biological_processneurotrophin TRK receptor signaling pathway
A0051146biological_processstriated muscle cell differentiation
A0051384biological_processresponse to glucocorticoid
A0051402biological_processneuron apoptotic process
A0051604biological_processprotein maturation
A0061713biological_processanterior neural tube closure
A0070269biological_processpyroptotic inflammatory response
A0071310biological_processobsolete cellular response to organic substance
A0071407biological_processcellular response to organic cyclic compound
A0071887biological_processleukocyte apoptotic process
A0072734biological_processcellular response to staurosporine
A0097153molecular_functioncysteine-type endopeptidase activity involved in apoptotic process
A0097190biological_processapoptotic signaling pathway
A0097193biological_processintrinsic apoptotic signaling pathway
A0097194biological_processexecution phase of apoptosis
A0097199molecular_functioncysteine-type endopeptidase activity involved in apoptotic signaling pathway
A0097200molecular_functioncysteine-type endopeptidase activity involved in execution phase of apoptosis
A0140639biological_processpositive regulation of pyroptotic inflammatory response
A1902004biological_processpositive regulation of amyloid-beta formation
A1904019biological_processepithelial cell apoptotic process
B0001554biological_processluteolysis
B0001666biological_processresponse to hypoxia
B0001782biological_processB cell homeostasis
B0001818biological_processnegative regulation of cytokine production
B0002020molecular_functionprotease binding
B0004175molecular_functionendopeptidase activity
B0004190molecular_functionaspartic-type endopeptidase activity
B0004197molecular_functioncysteine-type endopeptidase activity
B0004861molecular_functioncyclin-dependent protein serine/threonine kinase inhibitor activity
B0005123molecular_functiondeath receptor binding
B0005515molecular_functionprotein binding
B0005634cellular_componentnucleus
B0005654cellular_componentnucleoplasm
B0005737cellular_componentcytoplasm
B0005829cellular_componentcytosol
B0006508biological_processproteolysis
B0006915biological_processapoptotic process
B0006974biological_processDNA damage response
B0007413biological_processaxonal fasciculation
B0007507biological_processheart development
B0007605biological_processsensory perception of sound
B0007611biological_processlearning or memory
B0008047molecular_functionenzyme activator activity
B0008233molecular_functionpeptidase activity
B0008234molecular_functioncysteine-type peptidase activity
B0008627biological_processintrinsic apoptotic signaling pathway in response to osmotic stress
B0009410biological_processresponse to xenobiotic stimulus
B0009411biological_processresponse to UV
B0009611biological_processresponse to wounding
B0009749biological_processresponse to glucose
B0010033biological_processobsolete response to organic substance
B0010038biological_processresponse to metal ion
B0010165biological_processresponse to X-ray
B0014070biological_processresponse to organic cyclic compound
B0016005molecular_functionphospholipase A2 activator activity
B0016241biological_processregulation of macroautophagy
B0016485biological_processprotein processing
B0021766biological_processhippocampus development
B0030163biological_processprotein catabolic process
B0030182biological_processneuron differentiation
B0030216biological_processkeratinocyte differentiation
B0030218biological_processerythrocyte differentiation
B0030220biological_processplatelet formation
B0030889biological_processnegative regulation of B cell proliferation
B0031264cellular_componentdeath-inducing signaling complex
B0031647biological_processregulation of protein stability
B0032025biological_processresponse to cobalt ion
B0032355biological_processresponse to estradiol
B0032496biological_processresponse to lipopolysaccharide
B0034349biological_processglial cell apoptotic process
B0034612biological_processresponse to tumor necrosis factor
B0035094biological_processresponse to nicotine
B0035556biological_processintracellular signal transduction
B0042542biological_processresponse to hydrogen peroxide
B0043025cellular_componentneuronal cell body
B0043029biological_processT cell homeostasis
B0043065biological_processpositive regulation of apoptotic process
B0043200biological_processresponse to amino acid
B0043525biological_processpositive regulation of neuron apoptotic process
B0044346biological_processfibroblast apoptotic process
B0044877molecular_functionprotein-containing complex binding
B0045165biological_processcell fate commitment
B0045786biological_processnegative regulation of cell cycle
B0046007biological_processnegative regulation of activated T cell proliferation
B0048011biological_processneurotrophin TRK receptor signaling pathway
B0051146biological_processstriated muscle cell differentiation
B0051384biological_processresponse to glucocorticoid
B0051402biological_processneuron apoptotic process
B0051604biological_processprotein maturation
B0061713biological_processanterior neural tube closure
B0070269biological_processpyroptotic inflammatory response
B0071310biological_processobsolete cellular response to organic substance
B0071407biological_processcellular response to organic cyclic compound
B0071887biological_processleukocyte apoptotic process
B0072734biological_processcellular response to staurosporine
B0097153molecular_functioncysteine-type endopeptidase activity involved in apoptotic process
B0097190biological_processapoptotic signaling pathway
B0097193biological_processintrinsic apoptotic signaling pathway
B0097194biological_processexecution phase of apoptosis
B0097199molecular_functioncysteine-type endopeptidase activity involved in apoptotic signaling pathway
B0097200molecular_functioncysteine-type endopeptidase activity involved in execution phase of apoptosis
B0140639biological_processpositive regulation of pyroptotic inflammatory response
B1902004biological_processpositive regulation of amyloid-beta formation
B1904019biological_processepithelial cell apoptotic process
C0001554biological_processluteolysis
C0001666biological_processresponse to hypoxia
C0001782biological_processB cell homeostasis
C0001818biological_processnegative regulation of cytokine production
C0002020molecular_functionprotease binding
C0004175molecular_functionendopeptidase activity
C0004190molecular_functionaspartic-type endopeptidase activity
C0004197molecular_functioncysteine-type endopeptidase activity
C0004861molecular_functioncyclin-dependent protein serine/threonine kinase inhibitor activity
C0005123molecular_functiondeath receptor binding
C0005515molecular_functionprotein binding
C0005634cellular_componentnucleus
C0005654cellular_componentnucleoplasm
C0005737cellular_componentcytoplasm
C0005829cellular_componentcytosol
C0006508biological_processproteolysis
C0006915biological_processapoptotic process
C0006974biological_processDNA damage response
C0007413biological_processaxonal fasciculation
C0007507biological_processheart development
C0007605biological_processsensory perception of sound
C0007611biological_processlearning or memory
C0008047molecular_functionenzyme activator activity
C0008233molecular_functionpeptidase activity
C0008234molecular_functioncysteine-type peptidase activity
C0008627biological_processintrinsic apoptotic signaling pathway in response to osmotic stress
C0009410biological_processresponse to xenobiotic stimulus
C0009411biological_processresponse to UV
C0009611biological_processresponse to wounding
C0009749biological_processresponse to glucose
C0010033biological_processobsolete response to organic substance
C0010038biological_processresponse to metal ion
C0010165biological_processresponse to X-ray
C0014070biological_processresponse to organic cyclic compound
C0016005molecular_functionphospholipase A2 activator activity
C0016241biological_processregulation of macroautophagy
C0016485biological_processprotein processing
C0021766biological_processhippocampus development
C0030163biological_processprotein catabolic process
C0030182biological_processneuron differentiation
C0030216biological_processkeratinocyte differentiation
C0030218biological_processerythrocyte differentiation
C0030220biological_processplatelet formation
C0030889biological_processnegative regulation of B cell proliferation
C0031264cellular_componentdeath-inducing signaling complex
C0031647biological_processregulation of protein stability
C0032025biological_processresponse to cobalt ion
C0032355biological_processresponse to estradiol
C0032496biological_processresponse to lipopolysaccharide
C0034349biological_processglial cell apoptotic process
C0034612biological_processresponse to tumor necrosis factor
C0035094biological_processresponse to nicotine
C0035556biological_processintracellular signal transduction
C0042542biological_processresponse to hydrogen peroxide
C0043025cellular_componentneuronal cell body
C0043029biological_processT cell homeostasis
C0043065biological_processpositive regulation of apoptotic process
C0043200biological_processresponse to amino acid
C0043525biological_processpositive regulation of neuron apoptotic process
C0044346biological_processfibroblast apoptotic process
C0044877molecular_functionprotein-containing complex binding
C0045165biological_processcell fate commitment
C0045786biological_processnegative regulation of cell cycle
C0046007biological_processnegative regulation of activated T cell proliferation
C0048011biological_processneurotrophin TRK receptor signaling pathway
C0051146biological_processstriated muscle cell differentiation
C0051384biological_processresponse to glucocorticoid
C0051402biological_processneuron apoptotic process
C0051604biological_processprotein maturation
C0061713biological_processanterior neural tube closure
C0070269biological_processpyroptotic inflammatory response
C0071310biological_processobsolete cellular response to organic substance
C0071407biological_processcellular response to organic cyclic compound
C0071887biological_processleukocyte apoptotic process
C0072734biological_processcellular response to staurosporine
C0097153molecular_functioncysteine-type endopeptidase activity involved in apoptotic process
C0097190biological_processapoptotic signaling pathway
C0097193biological_processintrinsic apoptotic signaling pathway
C0097194biological_processexecution phase of apoptosis
C0097199molecular_functioncysteine-type endopeptidase activity involved in apoptotic signaling pathway
C0097200molecular_functioncysteine-type endopeptidase activity involved in execution phase of apoptosis
C0140639biological_processpositive regulation of pyroptotic inflammatory response
C1902004biological_processpositive regulation of amyloid-beta formation
C1904019biological_processepithelial cell apoptotic process
D0001554biological_processluteolysis
D0001666biological_processresponse to hypoxia
D0001782biological_processB cell homeostasis
D0001818biological_processnegative regulation of cytokine production
D0002020molecular_functionprotease binding
D0004175molecular_functionendopeptidase activity
D0004190molecular_functionaspartic-type endopeptidase activity
D0004197molecular_functioncysteine-type endopeptidase activity
D0004861molecular_functioncyclin-dependent protein serine/threonine kinase inhibitor activity
D0005123molecular_functiondeath receptor binding
D0005515molecular_functionprotein binding
D0005634cellular_componentnucleus
D0005654cellular_componentnucleoplasm
D0005737cellular_componentcytoplasm
D0005829cellular_componentcytosol
D0006508biological_processproteolysis
D0006915biological_processapoptotic process
D0006974biological_processDNA damage response
D0007413biological_processaxonal fasciculation
D0007507biological_processheart development
D0007605biological_processsensory perception of sound
D0007611biological_processlearning or memory
D0008047molecular_functionenzyme activator activity
D0008233molecular_functionpeptidase activity
D0008234molecular_functioncysteine-type peptidase activity
D0008627biological_processintrinsic apoptotic signaling pathway in response to osmotic stress
D0009410biological_processresponse to xenobiotic stimulus
D0009411biological_processresponse to UV
D0009611biological_processresponse to wounding
D0009749biological_processresponse to glucose
D0010033biological_processobsolete response to organic substance
D0010038biological_processresponse to metal ion
D0010165biological_processresponse to X-ray
D0014070biological_processresponse to organic cyclic compound
D0016005molecular_functionphospholipase A2 activator activity
D0016241biological_processregulation of macroautophagy
D0016485biological_processprotein processing
D0021766biological_processhippocampus development
D0030163biological_processprotein catabolic process
D0030182biological_processneuron differentiation
D0030216biological_processkeratinocyte differentiation
D0030218biological_processerythrocyte differentiation
D0030220biological_processplatelet formation
D0030889biological_processnegative regulation of B cell proliferation
D0031264cellular_componentdeath-inducing signaling complex
D0031647biological_processregulation of protein stability
D0032025biological_processresponse to cobalt ion
D0032355biological_processresponse to estradiol
D0032496biological_processresponse to lipopolysaccharide
D0034349biological_processglial cell apoptotic process
D0034612biological_processresponse to tumor necrosis factor
D0035094biological_processresponse to nicotine
D0035556biological_processintracellular signal transduction
D0042542biological_processresponse to hydrogen peroxide
D0043025cellular_componentneuronal cell body
D0043029biological_processT cell homeostasis
D0043065biological_processpositive regulation of apoptotic process
D0043200biological_processresponse to amino acid
D0043525biological_processpositive regulation of neuron apoptotic process
D0044346biological_processfibroblast apoptotic process
D0044877molecular_functionprotein-containing complex binding
D0045165biological_processcell fate commitment
D0045786biological_processnegative regulation of cell cycle
D0046007biological_processnegative regulation of activated T cell proliferation
D0048011biological_processneurotrophin TRK receptor signaling pathway
D0051146biological_processstriated muscle cell differentiation
D0051384biological_processresponse to glucocorticoid
D0051402biological_processneuron apoptotic process
D0051604biological_processprotein maturation
D0061713biological_processanterior neural tube closure
D0070269biological_processpyroptotic inflammatory response
D0071310biological_processobsolete cellular response to organic substance
D0071407biological_processcellular response to organic cyclic compound
D0071887biological_processleukocyte apoptotic process
D0072734biological_processcellular response to staurosporine
D0097153molecular_functioncysteine-type endopeptidase activity involved in apoptotic process
D0097190biological_processapoptotic signaling pathway
D0097193biological_processintrinsic apoptotic signaling pathway
D0097194biological_processexecution phase of apoptosis
D0097199molecular_functioncysteine-type endopeptidase activity involved in apoptotic signaling pathway
D0097200molecular_functioncysteine-type endopeptidase activity involved in execution phase of apoptosis
D0140639biological_processpositive regulation of pyroptotic inflammatory response
D1902004biological_processpositive regulation of amyloid-beta formation
D1904019biological_processepithelial cell apoptotic process
Functional Information from PDB Data
site_idAC1
Number of Residues8
DetailsBINDING SITE FOR RESIDUE RXC C 300
ChainResidue
AOCS163
ATHR166
ALEU168
ATYR204
CTHR166
CGLU167
CLEU168
CTHR255

Functional Information from PROSITE/UniProt
site_idPS01121
Number of Residues15
DetailsCASPASE_HIS Caspase family histidine active site. HskrsSfvCvLLSHG
ChainResidueDetails
AHIS108-GLY122

site_idPS01122
Number of Residues12
DetailsCASPASE_CYS Caspase family cysteine active site. KPKLFIIQACRG
ChainResidueDetails
ALYS154-GLY165

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsACT_SITE: ACT_SITE => ECO:0000250|UniProtKB:P29466
ChainResidueDetails
AHIS121
AOCS163
BHIS121
BOCS163
CHIS121
COCS163
DHIS121
DOCS163

site_idSWS_FT_FI2
Number of Residues4
DetailsMOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689
ChainResidueDetails
AOCS163
BOCS163
COCS163
DOCS163

site_idSWS_FT_FI3
Number of Residues4
DetailsMOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120, ECO:0000269|PubMed:36423631
ChainResidueDetails
AARG207
BARG207
CARG207
DARG207

Catalytic Information from CSA
site_idCSA1
Number of Residues2
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
AHIS121
AGLY122

site_idCSA2
Number of Residues2
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
BHIS121
BGLY122

site_idCSA3
Number of Residues2
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
CHIS121
CGLY122

site_idCSA4
Number of Residues2
DetailsAnnotated By Reference To The Literature 1qx3
ChainResidueDetails
DHIS121
DGLY122

site_idMCSA1
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
ATHR62electrostatic stabiliser
ASER63electrostatic stabiliser
AHIS121electrostatic stabiliser, proton acceptor, proton donor
AGLY122electrostatic stabiliser
AOCS163electrostatic stabiliser

site_idMCSA2
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
BTHR62electrostatic stabiliser
BSER63electrostatic stabiliser
BHIS121electrostatic stabiliser, proton acceptor, proton donor
BGLY122electrostatic stabiliser
BOCS163electrostatic stabiliser

site_idMCSA3
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
CTHR62electrostatic stabiliser
CSER63electrostatic stabiliser
CHIS121electrostatic stabiliser, proton acceptor, proton donor
CGLY122electrostatic stabiliser
COCS163electrostatic stabiliser

site_idMCSA4
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
DTHR62electrostatic stabiliser
DSER63electrostatic stabiliser
DHIS121electrostatic stabiliser, proton acceptor, proton donor
DGLY122electrostatic stabiliser
DOCS163electrostatic stabiliser

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PDB entries from 2024-07-10

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