+Open data
-Basic information
Entry | Database: PDB / ID: 2xht | ||||||
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Title | Structure of HSP90 with small molecule inhibitor bound | ||||||
Components | HEAT SHOCK PROTEIN HSP 90-ALPHA | ||||||
Keywords | CHAPERONE / INHIBITOR | ||||||
Function / homology | Function and homology information positive regulation of tau-protein kinase activity / sperm mitochondrial sheath / dATP binding / Scavenging by Class F Receptors / sulfonylurea receptor binding / CTP binding / positive regulation of protein polymerization / vRNP Assembly / UTP binding / sperm plasma membrane ...positive regulation of tau-protein kinase activity / sperm mitochondrial sheath / dATP binding / Scavenging by Class F Receptors / sulfonylurea receptor binding / CTP binding / positive regulation of protein polymerization / vRNP Assembly / UTP binding / sperm plasma membrane / protein insertion into mitochondrial outer membrane / chaperone-mediated autophagy / telomerase holoenzyme complex assembly / Respiratory syncytial virus genome replication / Rho GDP-dissociation inhibitor binding / Uptake and function of diphtheria toxin / mitochondrial transport / Drug-mediated inhibition of ERBB2 signaling / Resistance of ERBB2 KD mutants to trastuzumab / Resistance of ERBB2 KD mutants to sapitinib / Resistance of ERBB2 KD mutants to tesevatinib / Resistance of ERBB2 KD mutants to neratinib / Resistance of ERBB2 KD mutants to osimertinib / Resistance of ERBB2 KD mutants to afatinib / Resistance of ERBB2 KD mutants to AEE788 / Resistance of ERBB2 KD mutants to lapatinib / Drug resistance in ERBB2 TMD/JMD mutants / PIWI-interacting RNA (piRNA) biogenesis / TPR domain binding / non-chaperonin molecular chaperone ATPase / Assembly and release of respiratory syncytial virus (RSV) virions / dendritic growth cone / regulation of postsynaptic membrane neurotransmitter receptor levels / Sema3A PAK dependent Axon repulsion / regulation of protein ubiquitination / skeletal muscle contraction / telomere maintenance via telomerase / protein unfolding / HSF1-dependent transactivation / positive regulation of cell size / response to unfolded protein / chaperone-mediated protein complex assembly / regulation of protein-containing complex assembly / HSF1 activation / Attenuation phase / RHOBTB2 GTPase cycle / eNOS activation / axonal growth cone / positive regulation of lamellipodium assembly / DNA polymerase binding / Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation / positive regulation of defense response to virus by host / Loss of Nlp from mitotic centrosomes / Loss of proteins required for interphase microtubule organization from the centrosome / Recruitment of mitotic centrosome proteins and complexes / Signaling by ERBB2 / cardiac muscle cell apoptotic process / response to salt stress / endocytic vesicle lumen / Recruitment of NuMA to mitotic centrosomes / positive regulation of cardiac muscle contraction / Anchoring of the basal body to the plasma membrane / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / activation of innate immune response / positive regulation of interferon-beta production / nitric-oxide synthase regulator activity / lysosomal lumen / response to cold / AURKA Activation by TPX2 / Constitutive Signaling by Overexpressed ERBB2 / ESR-mediated signaling / protein tyrosine kinase binding / VEGFR2 mediated vascular permeability / response to cocaine / ATP-dependent protein folding chaperone / brush border membrane / Signaling by ERBB2 TMD/JMD mutants / neuron migration / Constitutive Signaling by EGFRvIII / Signaling by ERBB2 ECD mutants / DDX58/IFIH1-mediated induction of interferon-alpha/beta / Signaling by ERBB2 KD Mutants / tau protein binding / Regulation of necroptotic cell death / cellular response to virus / Regulation of actin dynamics for phagocytic cup formation / Downregulation of ERBB2 signaling / VEGFA-VEGFR2 Pathway / histone deacetylase binding / positive regulation of protein import into nucleus / Aggrephagy / Chaperone Mediated Autophagy / response to estrogen / positive regulation of protein catabolic process / The role of GTSE1 in G2/M progression after G2 checkpoint / disordered domain specific binding / positive regulation of nitric oxide biosynthetic process / Regulation of PLK1 Activity at G2/M Transition / unfolded protein binding / melanosome Similarity search - Function | ||||||
Biological species | HOMO SAPIENS (human) | ||||||
Method | X-RAY DIFFRACTION / OTHER / Resolution: 2.27 Å | ||||||
Authors | Murray, C.W. / Carr, M.G. / Callaghan, O. / Chessari, G. / Congreve, M. / Cowan, S. / Coyle, J.E. / Downham, R. / Figueroa, E. / Frederickson, M. ...Murray, C.W. / Carr, M.G. / Callaghan, O. / Chessari, G. / Congreve, M. / Cowan, S. / Coyle, J.E. / Downham, R. / Figueroa, E. / Frederickson, M. / Graham, B. / McMenamin, R. / OBrien, M.A. / Patel, S. / Phillips, T.R. / Williams, G. / Woodhead, A.J. / Woolford, A.J.A. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2010 Title: Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. Authors: Murray, C.W. / Carr, M.G. / Callaghan, O. / Chessari, G. / Congreve, M. / Cowan, S. / Coyle, J.E. / Downham, R. / Figueroa, E. / Frederickson, M. / Graham, B. / Mcmenamin, R. / O'Brien, M.A. ...Authors: Murray, C.W. / Carr, M.G. / Callaghan, O. / Chessari, G. / Congreve, M. / Cowan, S. / Coyle, J.E. / Downham, R. / Figueroa, E. / Frederickson, M. / Graham, B. / Mcmenamin, R. / O'Brien, M.A. / Patel, S. / Phillips, T.R. / Williams, G. / Woodhead, A.J. / Woolford, A.J.A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2xht.cif.gz | 59.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2xht.ent.gz | 43.1 KB | Display | PDB format |
PDBx/mmJSON format | 2xht.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2xht_validation.pdf.gz | 777.9 KB | Display | wwPDB validaton report |
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Full document | 2xht_full_validation.pdf.gz | 781.4 KB | Display | |
Data in XML | 2xht_validation.xml.gz | 11.8 KB | Display | |
Data in CIF | 2xht_validation.cif.gz | 16.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/xh/2xht ftp://data.pdbj.org/pub/pdb/validation_reports/xh/2xht | HTTPS FTP |
-Related structure data
Related structure data | 2xdkC 2xdlC 2xdsC 2xduC 2xdxC 2xhrC 2xhxC 2xk2C 2cdd C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 27959.336 Da / Num. of mol.: 1 / Fragment: RESIDUES 9-236 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P07900 |
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#2: Chemical | ChemComp-C0Y / ( |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 1.95 Å3/Da / Density % sol: 36.92 % / Description: NONE |
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Wavelength: 1.54178 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54178 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→31.57 Å / Num. obs: 9778 / % possible obs: 94 % / Observed criterion σ(I): 0 / Redundancy: 2.4 % / Biso Wilson estimate: 41.642 Å2 / Rmerge(I) obs: 0.08 |
-Processing
Software | Name: BUSTER-TNT / Version: 2.5.1 / Classification: refinement | ||||||||||||||||||||
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Refinement | Method to determine structure: OTHER Starting model: NONE Resolution: 2.27→31.74 Å / Cross valid method: THROUGHOUT / σ(F): 0
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Displacement parameters | Biso mean: 33.63 Å2
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Refinement step | Cycle: LAST / Resolution: 2.27→31.74 Å
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LS refinement shell | Resolution: 2.27→2.41 Å / Total num. of bins used: 9
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