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- PDB-6cpi: Solution structure of SH3 domain from Shank1 -

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Basic information

Entry
Database: PDB / ID: 6cpi
TitleSolution structure of SH3 domain from Shank1
ComponentsSH3 and multiple ankyrin repeat domains protein 1
KeywordsPROTEIN BINDING / PSD / scaffold protein / postsynaptic density
Function / homology
Function and homology information


somatostatin receptor binding / determination of affect / synaptic receptor adaptor activity / synapse maturation / olfactory behavior / negative regulation of actin filament bundle assembly / structural constituent of postsynaptic density / righting reflex / protein localization to synapse / vocalization behavior ...somatostatin receptor binding / determination of affect / synaptic receptor adaptor activity / synapse maturation / olfactory behavior / negative regulation of actin filament bundle assembly / structural constituent of postsynaptic density / righting reflex / protein localization to synapse / vocalization behavior / habituation / regulation of AMPA receptor activity / ankyrin repeat binding / dendritic spine morphogenesis / Neurexins and neuroligins / adult behavior / positive regulation of dendritic spine development / social behavior / associative learning / positive regulation of excitatory postsynaptic potential / neuromuscular process controlling balance / excitatory synapse / long-term memory / ionotropic glutamate receptor binding / Schaffer collateral - CA1 synapse / SH3 domain binding / scaffold protein binding / postsynaptic membrane / protein-containing complex assembly / dendritic spine / postsynaptic density / neuron projection / glutamatergic synapse / dendrite / protein-containing complex binding / membrane / identical protein binding / plasma membrane / cytosol
Similarity search - Function
PDZ domain 6 / PDZ domain / Variant SH3 domain / SAM domain (Sterile alpha motif) / SH3 Domains / SAM domain profile. / Sterile alpha motif. / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily / PDZ domain profile. ...PDZ domain 6 / PDZ domain / Variant SH3 domain / SAM domain (Sterile alpha motif) / SH3 Domains / SAM domain profile. / Sterile alpha motif. / Sterile alpha motif domain / Sterile alpha motif/pointed domain superfamily / PDZ domain profile. / Domain present in PSD-95, Dlg, and ZO-1/2. / PDZ domain / Ankyrin repeats (3 copies) / PDZ superfamily / Ankyrin repeat profile. / Ankyrin repeat region circular profile. / ankyrin repeats / Ankyrin repeat / Ankyrin repeat-containing domain superfamily / SH3 type barrels. / Src homology 3 domains / SH3-like domain superfamily / Src homology 3 (SH3) domain profile. / SH3 domain / Roll / Mainly Beta
Similarity search - Domain/homology
SH3 and multiple ankyrin repeat domains protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodSOLUTION NMR / torsion angle dynamics
AuthorsIshida, H. / Vogel, H.J.
Funding support Canada, 1items
OrganizationGrant numberCountry
Natural Sciences and Engineering Research Council (NSERC, Canada) Canada
CitationJournal: FEBS Lett. / Year: 2018
Title: Solution structures of the SH3 domains from Shank scaffold proteins and their interactions with Cav1.3 calcium channels.
Authors: Ishida, H. / Skorobogatov, A. / Yamniuk, A.P. / Vogel, H.J.
History
DepositionMar 13, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 15, 2018Provider: repository / Type: Initial release
Revision 1.1Sep 12, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Jan 8, 2020Group: Author supporting evidence / Data collection / Category: pdbx_audit_support / pdbx_nmr_spectrometer
Item: _pdbx_audit_support.funding_organization / _pdbx_nmr_spectrometer.model
Revision 1.3May 1, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: SH3 and multiple ankyrin repeat domains protein 1


Theoretical massNumber of molelcules
Total (without water)6,6271
Polymers6,6271
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)25 / 200structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein SH3 and multiple ankyrin repeat domains protein 1 / Shank1 / Somatostatin receptor-interacting protein / SSTRIP


Mass: 6626.528 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SHANK1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9Y566

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDSample stateSpectrometer-IDType
112isotropic22D 1H-15N HSQC
121isotropic23D CBCA(CO)NH
131isotropic23D HN(CA)CB
141isotropic23D HNCO
151isotropic23D HN(CA)CO
163isotropic22D NOESY
174isotropic23D 1H-13C NOESY
182isotropic23D 1H-15N NOESY
191isotropic23D C(CO)NH
1101isotropic23D H(CCO)NH
1111isotropic23D HBHA(CO)NH

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Sample preparation

Details
TypeSolution-IDContentsLabelSolvent system
solution11 mM [U-99% 13C; U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tirs, 100 mM KCl, 90% H2O/10% D2O13C,15N_sample90% H2O/10% D2O
solution41 mM [U-99% 13C; U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 100% D2O13C,15N_sample2100% D2O
solution21 mM [U-99% 15N] Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 90% H2O/10% D2O15N_sample90% H2O/10% D2O
solution31 mM Shank1 SH3 domain, 20 mM Bis-Tris, 100 mM KCl, 100% D2Ounlabeled_sample100% D2O
Sample
Conc. (mg/ml)ComponentIsotopic labelingSolution-ID
1 mMShank1 SH3 domain[U-99% 13C; U-99% 15N]1
20 mMBis-Tirsnatural abundance1
100 mMKClnatural abundance1
1 mMShank1 SH3 domain[U-99% 13C; U-99% 15N]4
20 mMBis-Trisnatural abundance4
100 mMKClnatural abundance4
1 mMShank1 SH3 domain[U-99% 15N]2
20 mMBis-Trisnatural abundance2
100 mMKClnatural abundance2
1 mMShank1 SH3 domainnatural abundance3
20 mMBis-Trisnatural abundance3
100 mMKClnatural abundance3
Sample conditionsIonic strength: 100 mM / Label: condition_1 / pH: 6.8 / PH err: 0.1 / Pressure: 1 atm / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker AVANCE / Manufacturer: Bruker / Model: AVANCE / Field strength: 700 MHz

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Processing

NMR software
NameVersionDeveloperClassification
NMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxprocessing
NMRViewJohnson, One Moon Scientificdata analysis
CYANA2Guntert, Mumenthaler and Wuthrichstructure calculation
RefinementMethod: torsion angle dynamics / Software ordinal: 3
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 200 / Conformers submitted total number: 25

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