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Yorodumi- PDB-1tft: NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction... -
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-Basic information
Entry | Database: PDB / ID: 1tft | ||||||
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Title | NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | ||||||
Components | Baculoviral IAP repeat-containing protein 4 | ||||||
Keywords | APOPTOSIS / COMPLEX / ligand-PROTEIN / BIR / XIAP | ||||||
Function / homology | Function and homology information endopeptidase regulator activity / regulation of apoptosis involved in tissue homeostasis / inhibition of cysteine-type endopeptidase activity / positive regulation of protein linear polyubiquitination / regulation of BMP signaling pathway / copper ion homeostasis / nucleotide-binding oligomerization domain containing 1 signaling pathway / regulation of nucleotide-binding domain, leucine rich repeat containing receptor signaling pathway / protein serine/threonine kinase binding / nucleotide-binding oligomerization domain containing 2 signaling pathway ...endopeptidase regulator activity / regulation of apoptosis involved in tissue homeostasis / inhibition of cysteine-type endopeptidase activity / positive regulation of protein linear polyubiquitination / regulation of BMP signaling pathway / copper ion homeostasis / nucleotide-binding oligomerization domain containing 1 signaling pathway / regulation of nucleotide-binding domain, leucine rich repeat containing receptor signaling pathway / protein serine/threonine kinase binding / nucleotide-binding oligomerization domain containing 2 signaling pathway / SMAC, XIAP-regulated apoptotic response / Regulation of the apoptosome activity / Activation of caspases through apoptosome-mediated cleavage / SMAC (DIABLO) binds to IAPs / SMAC(DIABLO)-mediated dissociation of IAP:caspase complexes / TNFR1-induced proapoptotic signaling / regulation of innate immune response / RIPK1-mediated regulated necrosis / cysteine-type endopeptidase inhibitor activity / protein K63-linked ubiquitination / cysteine-type endopeptidase inhibitor activity involved in apoptotic process / positive regulation of type I interferon production / negative regulation of tumor necrosis factor-mediated signaling pathway / Regulation of PTEN localization / TNFR1-induced NF-kappa-B signaling pathway / positive regulation of protein ubiquitination / Deactivation of the beta-catenin transactivating complex / Regulation of TNFR1 signaling / positive regulation of JNK cascade / RING-type E3 ubiquitin transferase / negative regulation of cysteine-type endopeptidase activity involved in apoptotic process / Regulation of necroptotic cell death / Wnt signaling pathway / Regulation of PTEN stability and activity / ubiquitin-protein transferase activity / positive regulation of canonical Wnt signaling pathway / ubiquitin protein ligase activity / regulation of cell population proliferation / regulation of inflammatory response / neuron apoptotic process / regulation of apoptotic process / positive regulation of canonical NF-kappaB signal transduction / regulation of cell cycle / defense response to bacterium / DNA damage response / negative regulation of apoptotic process / nucleoplasm / identical protein binding / metal ion binding / nucleus / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
Model type details | minimized average | ||||||
Authors | Oost, T.K. / Sun, C. / Armstrong, R.C. / Al-Assaad, A.S. / Betz, S.F. / Deckwerth, T.L. / Elmore, S.W. / Meadows, R.P. / Olejniczak, E.T. / Oleksijew, A.K. ...Oost, T.K. / Sun, C. / Armstrong, R.C. / Al-Assaad, A.S. / Betz, S.F. / Deckwerth, T.L. / Elmore, S.W. / Meadows, R.P. / Olejniczak, E.T. / Oleksijew, A.K. / Oltersdorf, T. / Rosenberg, S.H. / Shoemaker, A.R. / Zou, H. / Fesik, S.W. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2004 Title: Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer. Authors: Oost, T.K. / Sun, C. / Armstrong, R.C. / Al-Assaad, A.S. / Betz, S.F. / Deckwerth, T.L. / Ding, H. / Elmore, S.W. / Meadows, R.P. / Olejniczak, E.T. / Oleksijew, A.K. / Oltersdorf, T. / ...Authors: Oost, T.K. / Sun, C. / Armstrong, R.C. / Al-Assaad, A.S. / Betz, S.F. / Deckwerth, T.L. / Ding, H. / Elmore, S.W. / Meadows, R.P. / Olejniczak, E.T. / Oleksijew, A.K. / Oltersdorf, T. / Rosenberg, S.H. / Shoemaker, A.R. / Tomaselli, K.J. / Zou, H. / Fesik, S.W. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1tft.cif.gz | 51 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1tft.ent.gz | 40.4 KB | Display | PDB format |
PDBx/mmJSON format | 1tft.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tf/1tft ftp://data.pdbj.org/pub/pdb/validation_reports/tf/1tft | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein | Mass: 13424.951 Da / Num. of mol.: 1 / Fragment: BIR3 of XIAP: RESIDUES 241-356 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: BIRC4, API3, IAP3, XIAP / Plasmid: pet28b / Production host: Escherichia coli (E. coli) / References: UniProt: P98170 |
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#2: Chemical | ChemComp-ZN / |
#3: Chemical | ChemComp-997 / |
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||
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NMR experiment |
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-Sample preparation
Details |
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Sample conditions | Ionic strength: 20mM Tris / pH: 7.2 / Pressure: ambient / Temperature: 303 K |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M |
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Radiation wavelength | Relative weight: 1 |
NMR spectrometer | Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz |
-Processing
NMR software | Name: CNS / Version: 2000 / Developer: Brunger / Classification: refinement |
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Refinement | Method: simulated annealing / Software ordinal: 1 |
NMR representative | Selection criteria: minimized average structure |
NMR ensemble | Conformers submitted total number: 1 |