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- PDB-1av3: POTASSIUM CHANNEL BLOCKER KAPPA CONOTOXIN PVIIA FROM C. PURPURASC... -

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Basic information

Entry
Database: PDB / ID: 1av3
TitlePOTASSIUM CHANNEL BLOCKER KAPPA CONOTOXIN PVIIA FROM C. PURPURASCENS, NMR, 20 STRUCTURES
ComponentsKappa-conotoxin PVIIA
KeywordsPOTASSIUM CHANNEL BLOCKER / KAPPA-CONOTOXIN / CYSTINE KNOT
Function / homologyConotoxin / Conotoxin / ion channel inhibitor activity / potassium channel regulator activity / toxin activity / extracellular region / Kappa-conotoxin PVIIA
Function and homology information
Biological speciesConus purpurascens (invertebrata)
MethodSOLUTION NMR / DYNAMICAL SIMULATED ANNEALING
AuthorsScanlon, M.J. / Naranjo, D. / Thomas, L. / Alewood, P.F. / Lewis, R.J. / Craik, D.J.
Citation
Journal: Structure / Year: 1997
Title: Solution structure and proposed binding mechanism of a novel potassium channel toxin kappa-conotoxin PVIIA.
Authors: Scanlon, M.J. / Naranjo, D. / Thomas, L. / Alewood, P.F. / Lewis, R.J. / Craik, D.J.
#1: Journal: Nature / Year: 1996
Title: Strategy for Rapid Immobilisation of Prey by a Fish Hunting Marine Snail
Authors: Terlau, H. / Shon, K.-J. / Grilley, M. / Stocker, M. / Stuhmer, W. / Olivera, B.M.
History
DepositionSep 24, 1997Processing site: BNL
Revision 1.0Oct 14, 1998Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 2.0Dec 16, 2020Group: Database references / Derived calculations ...Database references / Derived calculations / Non-polymer description / Other / Source and taxonomy / Structure summary
Category: chem_comp / entity ...chem_comp / entity / entity_name_com / entity_src_gen / pdbx_database_status / pdbx_entity_src_syn / pdbx_struct_assembly / pdbx_struct_mod_residue / pdbx_struct_oper_list / struct_conn / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _chem_comp.formula / _chem_comp.formula_weight ..._chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.name / _entity.pdbx_description / _entity.src_method / _pdbx_database_status.process_site / _pdbx_struct_mod_residue.details / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref.db_code / _struct_ref.pdbx_align_begin / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Kappa-conotoxin PVIIA


Theoretical massNumber of molelcules
Total (without water)3,2831
Polymers3,2831
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 50LOWEST ENERGY AND AGREEMENT WITH EXPERIMENTAL RESTRAINTS
Representative

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Components

#1: Protein/peptide Kappa-conotoxin PVIIA / CGX-1051 / Fin-popping peptide


Mass: 3282.867 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Conus purpurascens (invertebrata) / References: UniProt: P56633

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111COSY
121ECOSY
131TOCSY (50 AND 80 MS) AND NOESY (80
141150
151250 MS)
NMR detailsText: THE STRUCTURE WAS DETERMINED USING 1H NMR SPECTROSCOPY ON SYNTHETIC PVIIA

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Sample preparation

Sample conditionspH: 3 / Pressure: 1 atm / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker DRX 750 / Manufacturer: Bruker / Model: DRX 750 / Field strength: 750 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.1model building
X-PLOR3.1refinement
X-PLOR3.1phasing
NMR software
NameVersionDeveloperClassification
XPLOR3.1BRUNGERrefinement
X-PLOR3.1structure solution
RefinementMethod: DYNAMICAL SIMULATED ANNEALING / Software ordinal: 1
Details: REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE
NMR ensembleConformer selection criteria: LOWEST ENERGY AND AGREEMENT WITH EXPERIMENTAL RESTRAINTS
Conformers calculated total number: 50 / Conformers submitted total number: 20

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