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- PDB-1pau: Crystal structure of the complex of apopain with the tetrapeptide... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1pau | ||||||
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Title | Crystal structure of the complex of apopain with the tetrapeptide aldehyde inhibitor AC-DEVD-CHO | ||||||
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![]() | HYDROLASE/HYDROLASE INHIBITOR / CYSTEINE PROTEASE / CASPASE-3 / APOPAIN / CPP32 / YAMA / PROTEASE-INHIBITOR COMPLEX / HYDROLASE-HYDROLASE INHIBITOR COMPLEX | ||||||
Function / homology | ![]() caspase-3 / Stimulation of the cell death response by PAK-2p34 / phospholipase A2 activator activity / anterior neural tube closure / intrinsic apoptotic signaling pathway in response to osmotic stress / leukocyte apoptotic process / positive regulation of pyroptotic inflammatory response / glial cell apoptotic process / NADE modulates death signalling / luteolysis ...caspase-3 / Stimulation of the cell death response by PAK-2p34 / phospholipase A2 activator activity / anterior neural tube closure / intrinsic apoptotic signaling pathway in response to osmotic stress / leukocyte apoptotic process / positive regulation of pyroptotic inflammatory response / glial cell apoptotic process / NADE modulates death signalling / luteolysis / response to cobalt ion / cysteine-type endopeptidase activity involved in apoptotic signaling pathway / death-inducing signaling complex / cyclin-dependent protein serine/threonine kinase inhibitor activity / cellular response to staurosporine / Apoptosis induced DNA fragmentation / cysteine-type endopeptidase activity involved in execution phase of apoptosis / Caspase activation via Dependence Receptors in the absence of ligand / Apoptotic cleavage of cell adhesion proteins / death receptor binding / SMAC, XIAP-regulated apoptotic response / Activation of caspases through apoptosome-mediated cleavage / axonal fasciculation / Signaling by Hippo / cysteine-type endopeptidase activity involved in apoptotic process / SMAC (DIABLO) binds to IAPs / SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes / fibroblast apoptotic process / execution phase of apoptosis / negative regulation of cytokine production / epithelial cell apoptotic process / platelet formation / Other interleukin signaling / positive regulation of amyloid-beta formation / Apoptotic cleavage of cellular proteins / pyroptotic inflammatory response / negative regulation of B cell proliferation / T cell homeostasis / negative regulation of activated T cell proliferation / B cell homeostasis / neurotrophin TRK receptor signaling pathway / protein maturation / negative regulation of cell cycle / response to X-ray / Caspase-mediated cleavage of cytoskeletal proteins / response to amino acid / cell fate commitment / regulation of macroautophagy / response to tumor necrosis factor / Pyroptosis / response to glucose / response to UV / response to glucocorticoid / keratinocyte differentiation / enzyme activator activity / striated muscle cell differentiation / Degradation of the extracellular matrix / intrinsic apoptotic signaling pathway / erythrocyte differentiation / hippocampus development / apoptotic signaling pathway / sensory perception of sound / response to nicotine / protein catabolic process / regulation of protein stability / response to hydrogen peroxide / neuron differentiation / protein processing / response to wounding / positive regulation of neuron apoptotic process / response to estradiol / peptidase activity / heart development / neuron apoptotic process / protease binding / response to lipopolysaccharide / aspartic-type endopeptidase activity / learning or memory / response to hypoxia / response to xenobiotic stimulus / cysteine-type endopeptidase activity / neuronal cell body / apoptotic process / DNA damage response / protein-containing complex binding / proteolysis / nucleoplasm / nucleus / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Rotonda, J. / Becker, J.W. | ||||||
![]() | ![]() Title: The three-dimensional structure of apopain/CPP32, a key mediator of apoptosis. Authors: Rotonda, J. / Nicholson, D.W. / Fazil, K.M. / Gallant, M. / Gareau, Y. / Labelle, M. / Peterson, E.P. / Rasper, D.M. / Ruel, R. / Vaillancourt, J.P. / Thornberry, N.A. / Becker, J.W. #1: ![]() Title: Identification and Inhibition of the Ice/Ced-3 Protease Necessary for Mammalian Apoptosis Authors: Nicholson, D.W. / Ali, A. / Thornberry, N.A. / Vaillancourt, J.P. / Ding, C.K. / Gallant, M. / Gareau, Y. / Griffin, P.R. / Labelle, M. / Lazebnik, Y.A. / Munday, N.A. / Raju, S.M. / ...Authors: Nicholson, D.W. / Ali, A. / Thornberry, N.A. / Vaillancourt, J.P. / Ding, C.K. / Gallant, M. / Gareau, Y. / Griffin, P.R. / Labelle, M. / Lazebnik, Y.A. / Munday, N.A. / Raju, S.M. / Smulson, M.E. / Yamin, T.T. / Yu, V.L. / Miller, D.K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 55.2 KB | Display | ![]() |
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PDB format | ![]() | 42.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 439.7 KB | Display | ![]() |
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Full document | ![]() | 444.8 KB | Display | |
Data in XML | ![]() | 11.3 KB | Display | |
Data in CIF | ![]() | 14.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1iceS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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3 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 16639.902 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P42574, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases | ||
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#2: Protein | Mass: 11910.604 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P42574, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases | ||
#3: Protein/peptide | | ||
#4: Water | ChemComp-HOH / | ||
Compound details | THE INHIBITOR IS COVALENTLYSequence details | AMINO ACID RESIDUES ARE NUMBERED TO FACILITATE COMPARISON WITH THE INTERLEUKIN 1-BETA CONVERTING ...AMINO ACID RESIDUES ARE NUMBERED TO FACILITATE | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.47 Å3/Da / Density % sol: 51 % | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Method: vapor diffusion, hanging drop / pH: 5 Details: HANGING DROP VAPOR DIFFUSION. 1.5 MICROLITER DROPS OF PROTEIN:INHIBITOR SOLUTION (8.7 MG/ML IN 10 MILLIMOLAR TRIS-HCL PH 8.5, 10 MILLIMOLAR DTT, 3 MILLIMOLAR SODIUM AZIDE) WERE MIXED WITH AN ...Details: HANGING DROP VAPOR DIFFUSION. 1.5 MICROLITER DROPS OF PROTEIN:INHIBITOR SOLUTION (8.7 MG/ML IN 10 MILLIMOLAR TRIS-HCL PH 8.5, 10 MILLIMOLAR DTT, 3 MILLIMOLAR SODIUM AZIDE) WERE MIXED WITH AN EQUAL VOLUME OF RESERVOIR BUFFER (7% PEG-6000 (W/W), 0.10 MOLAR SODIUM CITRATE PH 5.0, 10 MILLIMOLAR DTT, 3 MILLIMOLAR SODIUM AZIDE) AND INCUBATED AT ROOM TEMPERATURE, vapor diffusion - hanging drop PH range: 5.0-8.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 8.5 / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 293 K |
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Diffraction source | Source: ![]() |
Detector | Type: SIEMENS / Detector: AREA DETECTOR / Date: Nov 9, 1995 |
Radiation | Monochromator: GRAPHITE(002) / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.5→36 Å / Num. obs: 8929 / % possible obs: 87.1 % / Observed criterion σ(I): 0 / Redundancy: 2.33 % / Biso Wilson estimate: 31.34 Å2 / Rmerge(I) obs: 0.0634 / Rsym value: 0.0555 / Net I/σ(I): 17.4 |
Reflection shell | Resolution: 2.5→2.59 Å / Redundancy: 2.27 % / Rmerge(I) obs: 0.257 / Mean I/σ(I) obs: 2.59 / Rsym value: 0.262 / % possible all: 87.1 |
Reflection | *PLUS Num. measured all: 20801 / Rmerge(I) obs: 0.055 |
Reflection shell | *PLUS % possible obs: 87.1 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PROTEIN COMPONENT OF INTERLEUKIN-1BETA CONVERTING ENZYME (PDB ENTRY 1ICE) Resolution: 2.5→20 Å / Cross valid method: FREE-R / σ(F): 2 Details: THERE IS NO ELECTRON DENSITY FOR RESIDUES A 145 - A 149, A 296 - A 297, B 310 - B 319, AND B 402, PRESUMABLY DUE TO DISORDER. MASS SPECTROMETRY INDICATES THAT THESE RESIDUES ARE PRESENT IN ...Details: THERE IS NO ELECTRON DENSITY FOR RESIDUES A 145 - A 149, A 296 - A 297, B 310 - B 319, AND B 402, PRESUMABLY DUE TO DISORDER. MASS SPECTROMETRY INDICATES THAT THESE RESIDUES ARE PRESENT IN THE SPECIES CRYSTALLIZED.
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Displacement parameters | Biso mean: 23.56 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.5→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.5→2.59 Å
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Xplor file |
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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