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- PDB-2wgn: Pseudomonas aeruginosa ICP -

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Basic information

Entry
Database: PDB / ID: 2wgn
TitlePseudomonas aeruginosa ICP
ComponentsINHIBITOR OF CYSTEINE PEPTIDASE COMPND 3
KeywordsHYDROLASE INHIBITOR / DYNAMICS / PEPTIDASE INHIBITOR / CATHEPSIN HYDROLASE INHIBITOR
Function / homology
Function and homology information


cysteine-type endopeptidase inhibitor activity
Similarity search - Function
Immunoglobulin-like - #2020 / Proteinase inhibitor I42, chagasin / Chagasin-like superfamily / : / Chagasin family peptidase inhibitor I42 / Prokaryotic membrane lipoprotein lipid attachment site profile. / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Inhibitor of cysteine peptidase
Similarity search - Component
Biological speciesPSEUDOMONAS AERUGINOSA (bacteria)
MethodSOLUTION NMR / ARIA ALIKE METHOD
AuthorsFu, Y. / Smith, B.O.
Citation
Journal: Ph D Thesis / Year: 2009
Title: Structure and Dynamics of Pseudomonas Aeruginosa Icp
Authors: Fu, Y.
#1: Journal: To be Published
Title: Characterisation of the Structure and Inhibitory Activity of Pseudomonas Aeruginosa Icp
Authors: Fu, Y. / Nichola, P. / Westrop, G. / Mottram, J. / Coombs, G. / Brian, S.
History
DepositionApr 21, 2009Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 7, 2010Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 2.0Oct 23, 2024Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Other / Structure summary
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_entry_details / pdbx_modification_feature / pdbx_nmr_software / pdbx_nmr_spectrometer
Item: _atom_site.Cartn_x / _atom_site.Cartn_y ..._atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_mr / _pdbx_nmr_software.name / _pdbx_nmr_spectrometer.model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
B: INHIBITOR OF CYSTEINE PEPTIDASE COMPND 3


Theoretical massNumber of molelcules
Total (without water)14,5811
Polymers14,5811
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)25 / 25LOWEST ENEGY
Representative

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Components

#1: Protein INHIBITOR OF CYSTEINE PEPTIDASE COMPND 3 / HISPAICP / CHAGASIN


Mass: 14581.149 Da / Num. of mol.: 1 / Fragment: RESIDUES 24-134
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Plasmid: PET28A / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 (DE3) / References: UniProt: Q9I5G0
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111(HB)CB(CGCDCE)HE
121(HB)CB(CGCD)HD
131NEWC13HSQC
141NEWCBCACONH
151NEWCCONH
161NEWHCCH
171NEWHNCACB
181NEWHSQC
191NEWN15NOESY
1101NEWSAMC13NOESY
NMR detailsText: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED PA-ICP

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Sample preparation

DetailsContents: 5 PERCENT D2O, 25MM NA2HPO4, 75 MM NACL
Sample conditionsIonic strength: 125 mM / pH: 7.2 / Pressure: 1.0 atm / Temperature: 298.0 K

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NMR measurement

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

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Processing

NMR software
NameVersionDeveloperClassification
CNSBRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, READ,RICE,SIMONSON,WARRENrefinement
Azarastructure solution
CNSstructure solution
CcpNmr AnalysisANALYSISstructure solution
TopSpinstructure solution
RefinementMethod: ARIA ALIKE METHOD / Software ordinal: 1
NMR ensembleConformer selection criteria: LOWEST ENEGY / Conformers calculated total number: 25 / Conformers submitted total number: 25

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