+Open data
-Basic information
Entry | Database: PDB / ID: 5aan | ||||||
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Title | Crystal structure of Drosophila NCS-1 bound to penothiazine FD44 | ||||||
Components | CG5907-PA, ISOFORM A | ||||||
Keywords | CALCIUM-BINDING PROTEIN / CALCIUM SENSOR | ||||||
Function / homology | Function and homology information calcium sensitive guanylate cyclase activator activity / regulation of neurotransmitter secretion / neurotransmitter secretion / neuromuscular junction development / vesicle-mediated transport / synaptic vesicle / chemical synaptic transmission / calcium ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | DROSOPHILA MELANOGASTER (fruit fly) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å | ||||||
Authors | Chaves-Sanjuan, A. / Infantes, L. / Sanchez-Barrena, M.J. | ||||||
Citation | Journal: Proc. Natl. Acad. Sci. U.S.A. / Year: 2017 Title: Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome. Authors: Mansilla, A. / Chaves-Sanjuan, A. / Campillo, N.E. / Semelidou, O. / Martinez-Gonzalez, L. / Infantes, L. / Gonzalez-Rubio, J.M. / Gil, C. / Conde, S. / Skoulakis, E.M. / Ferrus, A. / ...Authors: Mansilla, A. / Chaves-Sanjuan, A. / Campillo, N.E. / Semelidou, O. / Martinez-Gonzalez, L. / Infantes, L. / Gonzalez-Rubio, J.M. / Gil, C. / Conde, S. / Skoulakis, E.M. / Ferrus, A. / Martinez, A. / Sanchez-Barrena, M.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5aan.cif.gz | 89.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5aan.ent.gz | 68.4 KB | Display | PDB format |
PDBx/mmJSON format | 5aan.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/aa/5aan ftp://data.pdbj.org/pub/pdb/validation_reports/aa/5aan | HTTPS FTP |
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-Related structure data
Related structure data | 5fyxC 5g08C 4by4S S: Starting model for refinement 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: 21922.443 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) DROSOPHILA MELANOGASTER (fruit fly) / Plasmid: PETDUET-1 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9VWX8 | ||||||
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#2: Chemical | #3: Chemical | ChemComp-XOC / | #4: Chemical | ChemComp-PG0 / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.18 Å3/Da / Density % sol: 43 % / Description: NONE |
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Crystal grow | Details: 0.1 M HEPES PH 7.5, 70% V/V 2-METHYL-2,4-PENTANEDIOL |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.9793 |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 8, 2015 / Details: SI ELLIPTICALLY BENT MIRROR |
Radiation | Monochromator: SI(111) CHANNEL-CUT, CRYOCOOLED / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9793 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→50 Å / Num. obs: 24712 / % possible obs: 100 % / Observed criterion σ(I): 1.2 / Redundancy: 12.2 % / Biso Wilson estimate: 27.32 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 14.9 |
Reflection shell | Resolution: 1.6→1.64 Å / Redundancy: 11.7 % / Mean I/σ(I) obs: 1.2 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4BY4 Resolution: 1.6→40.871 Å / SU ML: 0.19 / σ(F): 1.34 / Phase error: 25.79 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.6→40.871 Å
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Refine LS restraints |
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LS refinement shell |
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