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- PDB-1hvw: HAIRPINLESS MUTANT OF OMEGA-ATRACOTOXIN-HV1A -

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Basic information

Entry
Database: PDB / ID: 1hvw
TitleHAIRPINLESS MUTANT OF OMEGA-ATRACOTOXIN-HV1A
ComponentsOMEGA-ATRACOTOXIN-HV1A
KeywordsTOXIN / cystine knot / beta-hairpin
Function / homologyOmega-atracotoxin / Omega-atracotoxin, conserved site / Omega-atracotoxin / Omega-atracotoxin (ACTX) type 1 family signature. / calcium channel inhibitor activity / defense response / toxin activity / extracellular region / Omega-hexatoxin-Hv1a
Function and homology information
MethodSOLUTION NMR / Torsion angle dynamics, dynamical simulated annealing
AuthorsFletcher, J.I. / King, G.F.
Citation
Journal: J.Biol.Chem. / Year: 2001
Title: Functional significance of the beta hairpin in the insecticidal neurotoxin omega-atracotoxin-Hv1a.
Authors: Tedford, H.W. / Fletcher, J.I. / King, G.F.
#1: Journal: Nat.Struct.Biol. / Year: 1997
Title: The Structure of a Novel Insecticidal Neurotoxin, Omega-Atracotoxin-HV1, from the Venom of an Australian Funnel Web Spider
Authors: Fletcher, J.I. / Smith, R. / O'Donoghue, S.I. / Nilges, M. / Connor, M. / Howden, M.E. / Christie, M.J. / King, G.F.
#2: Journal: Eur.J.Biochem. / Year: 1999
Title: Structure-function Studies of Omega-atracotoxin, A Potent Antagonist of Insect Voltage-gated Calcium Channels
Authors: Wang, X. / Smith, R. / Fletcher, J.I. / Wilson, H. / Wood, C.J. / Howden, M.E. / King, G.F.
History
DepositionJan 8, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 17, 2001Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 23, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: OMEGA-ATRACOTOXIN-HV1A


Theoretical massNumber of molelcules
Total (without water)2,6241
Polymers2,6241
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 100structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide OMEGA-ATRACOTOXIN-HV1A / OMEGA-ACTX-HV1A


Mass: 2623.899 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: This peptide was chemically synthesized. The native peptide is naturally found in Hadronyche versuta (Blue mountain funnel-web spider).The mutant hairpinless toxin was synthesized by solid- ...Details: This peptide was chemically synthesized. The native peptide is naturally found in Hadronyche versuta (Blue mountain funnel-web spider).The mutant hairpinless toxin was synthesized by solid-phase peptide synthesis, oxidized/folded in a glutathione redox buffer, then purified using reverse-phase HPLC.
References: UniProt: P56207

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
1212D TOCSY
131E-COSY
1422D NOESY
152E-COSY
1622D TOCSY
NMR detailsText: This structure was determined using standard 2D homonuclear techniques.

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Sample preparation

Details
Solution-IDContentsSolvent system
13 mM hairpinless peptide, 0.1 mM TSP, 25 micromolar chloramphenicol5% D2O, 95% H2O
23 mM hairpinless peptide, 0.1 mM TSP, 25 micromolar chloramphenicol100% D2O
Sample conditionsIonic strength: 0.005 / pH: 4.9 / Pressure: 1 atm / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
XwinNMR2Brukerdata analysis
XEASY1.3.13Tae-he Xia and Christian Bartelsdata analysis
DYANA1.5Peter Guntert, Christian Mumenthaler, and Torsten Herrmanstructure solution
X-PLOR3.1Axel Brungerrefinement
RefinementMethod: Torsion angle dynamics, dynamical simulated annealing
Software ordinal: 1
Details: The structures are based on a total of 231 NOE-derived distance restraints, 19 dihedral-angle restraints, and 16 restraints defining 8 hydrogen bonds.
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 20

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