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- PDB-1b9t: NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE S... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1b9t | |||||||||
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Title | NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN THE ACTIVE SITE | |||||||||
![]() | PROTEIN (NEURAMINIDASE) | |||||||||
![]() | HYDROLASE / INFLUENZA / NEURAMINIDASE / SIALIDASE / INHIBITOR / B/LEE/40 | |||||||||
Function / homology | ![]() exo-alpha-(2->3)-sialidase activity / exo-alpha-(2->6)-sialidase activity / exo-alpha-(2->8)-sialidase activity / exo-alpha-sialidase / viral budding from plasma membrane / carbohydrate metabolic process / host cell plasma membrane / virion membrane / membrane / metal ion binding Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() ![]() | |||||||||
![]() | Finley, J.B. / Atigadda, V.R. / Duarte, F. / Zhao, J.J. / Brouillette, W.J. / Air, G.M. / Luo, M. | |||||||||
![]() | ![]() Title: Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site. Authors: Finley, J.B. / Atigadda, V.R. / Duarte, F. / Zhao, J.J. / Brouillette, W.J. / Air, G.M. / Luo, M. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 94.2 KB | Display | ![]() |
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PDB format | ![]() | 69.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 846.2 KB | Display | ![]() |
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Full document | ![]() | 860.8 KB | Display | |
Data in XML | ![]() | 18.8 KB | Display | |
Data in CIF | ![]() | 25.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1b9sC ![]() 1b9vC ![]() 1ivbS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 43460.348 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() | ||||
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#2: Sugar | ChemComp-NAG / | ||||
#3: Chemical | #4: Chemical | ChemComp-RAI / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.18 Å3/Da / Density % sol: 61.35 % | |||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 6.8 / Details: pH 6.8 | |||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: Sudbeck, E.A., (1997) J. Mol. Biol., 267, 584. | |||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 297 K |
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Diffraction source | Source: ![]() |
Detector | Type: SIEMENS / Detector: AREA DETECTOR / Date: Aug 1, 1998 |
Radiation | Monochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.4→20 Å / Num. obs: 17565 / % possible obs: 77.91 % / Observed criterion σ(I): 2.5 / Redundancy: 2.7 % / Rsym value: 0.09 / Net I/σ(I): 12.8 |
Reflection shell | Resolution: 2.4→2.49 Å / Redundancy: 2.7 % / Mean I/σ(I) obs: 2.7 / Rsym value: 0.45 / % possible all: 77.91 |
Reflection | *PLUS Highest resolution: 2.4 Å / Rmerge(I) obs: 0.09 |
Reflection shell | *PLUS % possible obs: 64.4 % / Rmerge(I) obs: 0.0042 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1IVB Resolution: 2.4→8 Å / Cross valid method: THROUGHOUT / σ(F): 2
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Refinement step | Cycle: LAST / Resolution: 2.4→8 Å
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Refine LS restraints |
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 2.4 Å / Lowest resolution: 8 Å / σ(F): 2 / % reflection Rfree: 10 % / Rfactor obs: 0.173 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | *PLUS Rfactor Rfree: 0.488 / Rfactor obs: 0.285 |