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- PDB-1mii: SOLUTION STRUCTURE OF ALPHA-CONOTOXIN MII -

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Basic information

Entry
Database: PDB / ID: 1mii
TitleSOLUTION STRUCTURE OF ALPHA-CONOTOXIN MII
ComponentsPROTEIN (ALPHA CONOTOXIN MII)
KeywordsHYDROLASE / NEUROTOXIN / NICOTINIC ACETYLCHOLINE RECEPTOR
Function / homology
Function and homology information


host cell postsynaptic membrane / acetylcholine receptor inhibitor activity / ion channel regulator activity / toxin activity / extracellular region
Similarity search - Function
Conotoxin, alpha-type / Alpha conotoxin precursor / Conotoxin, alpha-type, conserved site / Alpha-conotoxin family signature.
Similarity search - Domain/homology
MethodSOLUTION NMR / simulated annealing
AuthorsHill, J.M. / Oomen, C.J. / Miranda, L.P. / Bingham, J.P. / Alewood, P.F. / Craik, D.J.
Citation
Journal: Biochemistry / Year: 1998
Title: Three-dimensional solution structure of alpha-conotoxin MII by NMR spectroscopy: effects of solution environment on helicity.
Authors: Hill, J.M. / Oomen, C.J. / Miranda, L.P. / Bingham, J.P. / Alewood, P.F. / Craik, D.J.
#1: Journal: Biochemistry / Year: 1997
Title: Three-Dimensional Solution Structure of Alpha-Conotoxin MII, an Alpha3Beta2 Neuronal Nicotinic Acetylcholine Receptor-Targeted Ligand
Authors: Shon, K.J. / Koerber, S.C. / Rivier, J.E. / Olivera, B.M. / Mcintosh, J.M.
#2: Journal: J.Biol.Chem. / Year: 1996
Title: A New Alpha-Conotoxin which Targets Alpha3Beta2 Nicotinic Acetylcholine Receptors
Authors: Cartier, G.E. / Yoshikami, D. / Gray, W.R. / Luo, S. / Olivera, B.M. / Mcintosh, J.M.
History
DepositionOct 5, 1998Deposition site: BNL / Processing site: RCSB
Revision 1.0Oct 21, 1998Provider: 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: Database references / Derived calculations
Category: database_2 / pdbx_struct_assembly ...database_2 / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: PROTEIN (ALPHA CONOTOXIN MII)


Theoretical massNumber of molelcules
Total (without water)1,7161
Polymers1,7161
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 50LOWEST ENERGIES AND LEAST NUMBER OF RESTRAINT VIOLATIONS
RepresentativeModel #1

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Components

#1: Protein/peptide PROTEIN (ALPHA CONOTOXIN MII)


Mass: 1715.976 Da / Num. of mol.: 1 / Source method: obtained synthetically / References: UniProt: P56636, lysozyme

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111DQF-COSY
121E-COSY
131TOCSY
141NOESY

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Sample preparation

Sample conditionspH: 3.9 / Temperature: 288 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

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

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Processing

NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLORstructure solution
RefinementMethod: simulated annealing / Software ordinal: 1
Details: STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROTOCOL WITH THE PROGRAM X-PLOR. THESE STRUCTURES WERE THEN ENERGY MINIMIZED USING 1000 CYCLES OF CONJUGATE GRADIENT MINIMIZATION WITH ...Details: STRUCTURES WERE CALCULATED USING A SIMULATED ANNEALING PROTOCOL WITH THE PROGRAM X-PLOR. THESE STRUCTURES WERE THEN ENERGY MINIMIZED USING 1000 CYCLES OF CONJUGATE GRADIENT MINIMIZATION WITH A REFINED FORCEFIELD BASED ON THE PROGRAMM CHARMM
NMR ensembleConformer selection criteria: LOWEST ENERGIES AND LEAST NUMBER OF RESTRAINT VIOLATIONS
Conformers calculated total number: 50 / Conformers submitted total number: 20

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