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- PDB-1qxq: STRUCTURE OF AN INDOLICIDIN PEPTIDE DERIVATIVE WITH HIGHER CHARGE -

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Basic information

Entry
Database: PDB / ID: 1qxq
TitleSTRUCTURE OF AN INDOLICIDIN PEPTIDE DERIVATIVE WITH HIGHER CHARGE
ComponentsINDOLICIDIN DERIVATIVE
KeywordsANTIMICROBIAL PROTEIN / extended beta structure with two bends
Function / homology
Function and homology information


Antimicrobial peptides / Neutrophil degranulation / defense response to fungus / lipopolysaccharide binding / antimicrobial humoral immune response mediated by antimicrobial peptide / defense response to Gram-negative bacterium / killing of cells of another organism / defense response to Gram-positive bacterium / innate immune response / extracellular space
Similarity search - Function
Cathelicidins signature 1. / Cathelicidin, conserved site / Cathelicidins signature 2. / Cathelicidin-like / Cathelicidin / Cystatin superfamily
Similarity search - Domain/homology
MethodSOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING
AuthorsRozek, A. / Powers, J.P. / Friedrich, C.L. / Hancock, R.E.
Citation
Journal: Biochemistry / Year: 2003
Title: Structure-based design of an indolicidin peptide analogue with increased protease stability
Authors: Rozek, A. / Powers, J.P. / Friedrich, C.L. / Hancock, R.E.
#1: Journal: Biochemistry / Year: 2000
Title: Structure of the Bovine Antimicrobial Peptide Indolicidin Bound to Dodecylphosphocholine and Sodium Dodecyl Sulfate Micelles
Authors: Rozek, A. / Friedrich, C.L. / Hancock, R.E.W.
History
DepositionSep 8, 2003Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 30, 2003Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 27, 2021Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Oct 30, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

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Structure visualization

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Assembly

Deposited unit
A: INDOLICIDIN DERIVATIVE


Theoretical massNumber of molelcules
Total (without water)1,8831
Polymers1,8831
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)12 / 20structures with the least restraint violations,structures with the lowest energy
RepresentativeModel #1closest to the average

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Components

#1: Protein/peptide INDOLICIDIN DERIVATIVE / CP-11


Mass: 1883.334 Da / Num. of mol.: 1 / Mutation: YES / Source method: obtained synthetically
Details: The sequence occurs naturally in Bos taurus (bovine) neutrophils. The sequence is amidated at the C-terminus'
References: UniProt: P33046
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experimentType: 2D NOESY
NMR detailsText: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES.

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Sample preparation

DetailsContents: 2MM CP11 DODECYLPHOSPHOCHOLINE / Solvent system: aqueous
Sample conditionsIonic strength: 200mM DPC / pH: 4.6 / Pressure: AMBIENT / Temperature: 310 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

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

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Processing

NMR software
NameVersionDeveloperClassification
X-PLOR3.851BRUNGERrefinement
NMRPipeyear 2002Delaglioprocessing
NMRView4.0.3.Johnsondata analysis
DGII97.2Accelrys Inc.structure solution
RefinementMethod: DISTANCE GEOMETRY, SIMULATED ANNEALING / Software ordinal: 1
Details: THE STRUCTURES ARE BASED ON 105 (NON -REDUNDANT) NOE-DERIVED DISTANCE RESTRAINTS, 40 INTRARESIDUE AND 65 INTER-RESIDUE RESTRAINTS. STRUCTURES WERE GENERATED USING DGII (Accelrys) AND THEN REFINED USING XPLOR.
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: structures with the least restraint violations,structures with the lowest energy
Conformers calculated total number: 20 / Conformers submitted total number: 12

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