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Yorodumi- PDB-1inf: INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA113 INH... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1inf | |||||||||
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Title | INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA113 INHIBITOR | |||||||||
Components | INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE | |||||||||
Keywords | HYDROLASE (O-GLYCOSYL) / NEURAMINIDASE / SIALIDASE / HYDROLASE / O-GLYCOSYL | |||||||||
Function / homology | Function and homology information 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 | Influenza B virus | |||||||||
Method | X-RAY DIFFRACTION / Resolution: 2.4 Å | |||||||||
Authors | Jedrzejas, M.J. / Luo, M. | |||||||||
Citation | Journal: J.Med.Chem. / Year: 1995 Title: Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction. Authors: Singh, S. / Jedrzejas, M.J. / Air, G.M. / Luo, M. / Laver, W.G. / Brouillette, W.J. #1: Journal: Acta Crystallogr.,Sect.D / Year: 1995 Title: Benzoic Acid Inhibitors of Influenza Virus Neuraminidase Authors: Luo, M. / Jedrzejas, M.J. / Singh, S. / White, C.L. / Brouillette, W.J. / Air, G.M. / Laver, W.G. #2: Journal: J.Med.Chem. / Year: 1995 Title: Structure-Based Inhibitors of Influenza Viral Neuraminidase. A Benzoic Acid Lead with Novel Interaction Authors: Singh, S. / Jedrzejas, M.J. / Air, G.M. / Luo, M. / Laver, W.G. / Brouillette, W.J. #3: Journal: Biochemistry / Year: 1995 Title: Structures of Aromatic Inhibitors of Influenza Virus Neuraminidase Authors: Jedrzejas, M.J. / Singh, S. / Brouillette, W.J. / Laver, W.G. / Air, G.M. / Luo, M. #4: Journal: Biochemistry / Year: 1994 Title: Structure of Influenza Virus Neuraminidase B/Lee/40 Complexed with Sialic Acid and a Dehydro Analog at 1.8-A Resolution: Implications for the Catalytic Mechanism Authors: Janakiraman, M.N. / White, C.L. / Laver, W.G. / Air, G.M. / Luo, M. #5: Journal: J.Mol.Biol. / Year: 1991 Title: Three-Dimensional Structure of the Neuraminidase of Influenza Virus A/Tokyo/3/67 at 2.2 A Resolution Authors: Varghese, J.N. / Colman, P.M. #6: Journal: J.Mol.Biol. / Year: 1991 Title: Refined Atomic Structures of N9 Subtype Influenza Virus Neuraminidase and Escape Mutants Authors: Tulip, W.R. / Varghese, J.N. / Baker, A.T. / Van Donkelaar, A. / Laver, W.G. / Webster, R.G. / Colman, P.M. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1inf.cif.gz | 109.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1inf.ent.gz | 87.1 KB | Display | PDB format |
PDBx/mmJSON format | 1inf.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/in/1inf ftp://data.pdbj.org/pub/pdb/validation_reports/in/1inf | HTTPS FTP |
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-Related structure data
-Links
-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: 43432.332 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Influenza B virus / Genus: Influenzavirus BInfluenza B virus / Strain: STRAIN B-LEE-40 / References: UniProt: P03474, exo-alpha-sialidase | ||||
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#2: Sugar | ChemComp-NAG / | ||||
#3: Chemical | #4: Chemical | ChemComp-ST4 / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 3.17 Å3/Da / Density % sol: 56 % | |||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 7.4 / Details: pH 7.4 | |||||||||||||||||||||||||||||||||||||||||||||||||
Crystal | *PLUS Density % sol: 56 % | |||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: Lin, Y., (1990) J. Mol. Biol., 214, 639. | |||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction source | Wavelength: 1.5418 |
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Detector | Type: SIEMENS / Detector: AREA DETECTOR / Date: Apr 22, 1994 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Num. obs: 17683 / Observed criterion σ(I): 1 / Redundancy: 4 % / Rmerge(I) obs: 0.125 |
Reflection | *PLUS Highest resolution: 1.9 Å |
-Processing
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Refinement | Resolution: 2.4→6.5 Å / σ(F): 4 Details: THE REFINED MODEL COORDINATES DEPOSITED CONTAIN THE FULL PROTEIN SEQUENCE FROM GLU 77 TO LEU 466. THE TWO CALCIUM ATOMS ARE INCLUDED IN THE REFINED STRUCTURE. RESIDUE CA 500 STABILIZES A ...Details: THE REFINED MODEL COORDINATES DEPOSITED CONTAIN THE FULL PROTEIN SEQUENCE FROM GLU 77 TO LEU 466. THE TWO CALCIUM ATOMS ARE INCLUDED IN THE REFINED STRUCTURE. RESIDUE CA 500 STABILIZES A LOOP NEAR THE NEURAMINIDASE ACTIVE SITE, WHILE CA 501 IS LOCATED ON THE CRYSTALLOGRAPHIC NEURAMINIDASE TETRAMER FOUR-FOLD AXIS. THE EQUATORIAL PHOSPHONATE INHIBITOR IS RESIDUE EQP 500.
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Refinement step | Cycle: LAST / Resolution: 2.4→6.5 Å
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Refine LS restraints |
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