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- PDB-2qwf: THE X-RAY STRUCTURE OF A COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2qwf | |||||||||
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Title | THE X-RAY STRUCTURE OF A COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE | |||||||||
![]() | NEURAMINIDASE | |||||||||
![]() | HYDROLASE / NEURAMINIDASE / INFLUENZA PROTEIN / DRUG RESISTANT VARIANT / SIALIC ACID ANALOGUES / DANA ANOLOGUES / GLYCOSYLATED PROTEIN | |||||||||
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 | ![]() ![]() | |||||||||
![]() | Varghese, J.N. | |||||||||
![]() | ![]() Title: Drug design against a shifting target: a structural basis for resistance to inhibitors in a variant of influenza virus neuraminidase. Authors: Varghese, J.N. / Smith, P.W. / Sollis, S.L. / Blick, T.J. / Sahasrabudhe, A. / McKimm-Breschkin, J.L. / Colman, P.M. #1: ![]() Title: Mutations in a Conserved Residue in the Influenza Virus Neuraminidase Active Site Decreases Sensitivity to Neu5Ac2En-Derived Inhibitors Authors: Mckimm-Breschkin, J.L. / Sahasrabudhe, A. / Blick, T.J. / Mcdonald, M. / Colman, P.M. / Hart, G.J. / Bethell, R.C. / Varghese, J.N. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 106.8 KB | Display | ![]() |
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PDB format | ![]() | 79.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2qwaC ![]() 2qwbC ![]() 2qwcC ![]() 2qwdC ![]() 2qweC ![]() 2qwgC ![]() 2qwhC ![]() 2qwiC ![]() 2qwjC ![]() 2qwkC 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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 43695.754 Da / Num. of mol.: 1 / Fragment: RESIDUES 82 - 468 / Mutation: R292K (N2-TOKYO/67 NUMBERING) / Source method: isolated from a natural source Details: INTEGRAL MEMBRANE PROTEIN, MEMBRANE BOUND STALK CLEAVED BY PRONASE, RELEASING FULLY ACTIVE HEAD WITH RESIDUES 82 - 468 Source: (natural) ![]() ![]() Variant: NEURAMINIDASE R292K MUTATION (N2-TOKYO/3/67 NUMBERING) Strain: A/TERN/AUSTRALIA/G70C/75 / References: UniProt: P03472, exo-alpha-sialidase |
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-Sugars , 4 types, 4 molecules ![](data/chem/img/NAG.gif)
![](data/chem/img/G20.gif)
![](data/chem/img/G20.gif)
#2: Polysaccharide | alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source |
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#3: Polysaccharide | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source |
#4: Sugar | ChemComp-NAG / |
#6: Sugar | ChemComp-G20 / |
-Non-polymers , 2 types, 401 molecules ![](data/chem/img/CA.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/HOH.gif)
#5: Chemical | #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.84 Å3/Da / Density % sol: 54 % Description: THIS EXPERIMENT WAS CARRIED OUT TO DETERMINE THE STRUCTURE OF COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL (PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT ...Description: THIS EXPERIMENT WAS CARRIED OUT TO DETERMINE THE STRUCTURE OF COMPLEX OF N-ACETYL-4-GUANIDINO-6-METHYL (PROPYL)CARBOXAMIDE-4,5-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID AND A DRUG RESISTANT VARIANT OF TERN N9 NEURAMINIDASE GROWN IN PRESENCE OF THE ANTI-INFLUENZA CARBOXAMIDE DRUG 5-N-ACETYL-4-GUANIDINO-6METHYL(PROPYL) CARBOXAMIDE-4,5-DIHYDRO-2HPYRAN-2-CARBOXYLIC ACID. THE VARIANT HAS A SINGLE R292K MUTATION. | ||||||||||||||||||||
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Crystal grow | pH: 5.9 / Details: 1.9M PHOSPHATE (PH 5.9) | ||||||||||||||||||||
Crystal | *PLUS | ||||||||||||||||||||
Crystal grow | *PLUS pH: 6.6 / Method: vapor diffusion / Details: Laver, W.G., (1984) Virology, 137, 314. | ||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 107 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU / Detector: IMAGE PLATE / Date: Jul 28, 1995 / Details: YALE MIRRORS |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→100 Å / Num. obs: 36084 / % possible obs: 89.4 % / Observed criterion σ(I): 1 / Redundancy: 3.7 % / Rmerge(I) obs: 0.077 / Rsym value: 0.075 |
Reflection shell | Resolution: 1.9→1.967 Å / % possible all: 71.1 |
Reflection | *PLUS Num. measured all: 133428 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: TERN N9 NEURAMINIDASE Resolution: 1.9→6 Å / σ(F): 1 / Details: 2 METAL IONS
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Refine analyze | Luzzati coordinate error obs: 0.01 Å / Luzzati d res low obs: 6 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.9→6 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.9→1.93 Å / Total num. of bins used: 15
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Xplor file |
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