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1CP3

CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC

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_processresponse 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
A0016787molecular_functionhydrolase activity
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
A0051716biological_processcellular response to stimulus
A0061713biological_processanterior neural tube closure
A0070269biological_processpyroptosis
A0071310biological_processcellular 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 pyroptosis
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_processresponse 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
B0016787molecular_functionhydrolase activity
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
B0051716biological_processcellular response to stimulus
B0061713biological_processanterior neural tube closure
B0070269biological_processpyroptosis
B0071310biological_processcellular 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 pyroptosis
B1902004biological_processpositive regulation of amyloid-beta formation
B1904019biological_processepithelial cell apoptotic process
Functional Information from PDB Data
site_idAC1
Number of Residues16
DetailsBINDING SITE FOR CHAIN C OF ACETYL-ASP-VAL-ALA-ASP-FLUOROMETHYLKETONE
ChainResidue
AARG64
AASN208
ASER209
ATRP214
ASER249
APHE250
AHOH314
CHOH106
AHIS121
AGLY122
AGLN161
ACYS163
ATYR204
ASER205
ATRP206
AARG207

site_idAC2
Number of Residues19
DetailsBINDING SITE FOR CHAIN D OF ACETYL-ASP-VAL-ALA-ASP-FLUOROMETHYLKETONE
ChainResidue
BARG64
BSER120
BHIS121
BGLY122
BGLN161
BALA162
BCYS163
BTYR204
BSER205
BTRP206
BARG207
BASN208
BSER209
BTRP214
BSER249
BPHE250
DHOH114
DHOH218
DHOH343

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 Residues4
DetailsACT_SITE: ACT_SITE => ECO:0000250|UniProtKB:P29466
ChainResidueDetails
AHIS121
ACYS163
BHIS121
BCYS163

site_idSWS_FT_FI2
Number of Residues2
DetailsMOD_RES: N-acetylmethionine => ECO:0007744|PubMed:19413330, ECO:0007744|PubMed:22223895
ChainResidueDetails
AMET1
BMET1

site_idSWS_FT_FI3
Number of Residues2
DetailsMOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P70677
ChainResidueDetails
ALYS11
BLYS11

site_idSWS_FT_FI4
Number of Residues2
DetailsMOD_RES: Phosphoserine => ECO:0007744|PubMed:23186163
ChainResidueDetails
ASER26
BSER26

site_idSWS_FT_FI5
Number of Residues2
DetailsMOD_RES: S-nitrosocysteine; in inhibited form => ECO:0000269|PubMed:10213689
ChainResidueDetails
ACYS163
BCYS163

site_idSWS_FT_FI6
Number of Residues2
DetailsMOD_RES: (Microbial infection) ADP-riboxanated arginine => ECO:0000269|PubMed:35338844, ECO:0000269|PubMed:35446120, ECO:0000269|PubMed:36423631
ChainResidueDetails
AARG207
BARG207

Catalytic Information from CSA
site_idMCSA1
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
ATHR62electrostatic stabiliser
ASER63electrostatic stabiliser
AHIS121electrostatic stabiliser, proton acceptor, proton donor
AGLY122electrostatic stabiliser
ACYS163electrostatic stabiliser

site_idMCSA2
Number of Residues5
DetailsM-CSA 815
ChainResidueDetails
BTHR62electrostatic stabiliser
BSER63electrostatic stabiliser
BHIS121electrostatic stabiliser, proton acceptor, proton donor
BGLY122electrostatic stabiliser
BCYS163electrostatic stabiliser

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PDB entries from 2024-04-24

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