+Open data
-Basic information
Entry | Database: PDB / ID: 1qfb | ||||||
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Title | THE CYCLIC PEPTIDE CONTRYPHAN-R FROM CONUS RADIATUS | ||||||
Components | PROTEIN (CONTRYPHAN-R) | ||||||
Keywords | TOXIN / CYCLIC PEPTIDE / DISULFIDE BRIDGE / D-CONFIGURATION / CONUS PEPTIDE / STIFF-TAIL SYNDROME / VENOM DUCT PEPTIDE | ||||||
Function / homology | Contryphan, conserved site / Contryphan family signature. / Conotoxin / Conotoxin / ion channel inhibitor activity / toxin activity / extracellular region / : / Contryphan-R Function and homology information | ||||||
Method | SOLUTION NMR / SIMULATED ANNEALING, ENERGY MINIMISATION IN CHARMM19 | ||||||
Authors | Pallaghy, P.K. / Melnikova, A.P. / Jimenez, E.C. / Olivera, B.M. / Norton, R.S. | ||||||
Citation | Journal: Biochemistry / Year: 1999 Title: Solution structure of contryphan-R, a naturally occurring disulfide-bridged octapeptide containing D-tryptophan: comparison with protein loops. Authors: Pallaghy, P.K. / Melnikova, A.P. / Jimenez, E.C. / Olivera, B.M. / Norton, R.S. #1: Journal: J.Biol.Chem. / Year: 1996 Title: Contryphan is a D-tryptophan-containing Conus peptide. Authors: Jimenez, E.C. / Olivera, B.M. / Gray, W.R. / Cruz, L.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1qfb.cif.gz | 47.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1qfb.ent.gz | 32.2 KB | Display | PDB format |
PDBx/mmJSON format | 1qfb.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qf/1qfb ftp://data.pdbj.org/pub/pdb/validation_reports/qf/1qfb | HTTPS FTP |
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-Related structure data
Similar structure data | Similarity search - Function & homologyF&H Search |
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-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein/peptide | Mass: 991.123 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE OF THIS PEPTIDE IS NATURALLY FOUND IN THE VENOM DUCT OF CONUS RADIATUS (CONE SHELL). References: PIR: 2144177, UniProt: P58786*PLUS |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||
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NMR experiment |
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NMR details | Text: THE STRUCTURE WAS DETERMINED USING HOMONUCLEAR 1H NMR SPECTROSCOPY ON A SYNTHETIC SAMPLE. |
-Sample preparation
Details | Contents: 90% WATER/10% D2O |
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Sample conditions | pH: 3.0 / Temperature: 278.0 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
NMR spectrometer | Type: Bruker DRX600 / Manufacturer: Bruker / Model: DRX600 / Field strength: 600 MHz |
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-Processing
NMR software |
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Refinement | Method: SIMULATED ANNEALING, ENERGY MINIMISATION IN CHARMM19 Software ordinal: 1 Details: REFINEMENT WAS PERFORMED IN THE CHARMM19 FORCE FIELD WITH A BOX OF EXPLICIT WATER MOLECULES TREATED WITH PBC. | |||||||||
NMR ensemble | Conformer selection criteria: LOWEST NOE & TOTAL ENERGY / Conformers calculated total number: 200 / Conformers submitted total number: 20 |