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- PDB-2rel: SOLUTION STRUCTURE OF R-ELAFIN, A SPECIFIC INHIBITOR OF ELASTASE,... -

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Entry
Database: PDB / ID: 2rel
TitleSOLUTION STRUCTURE OF R-ELAFIN, A SPECIFIC INHIBITOR OF ELASTASE, NMR, 11 STRUCTURES
ComponentsR-ELAFIN
KeywordsSERINE PROTEASE INHIBITOR / R-ELAFIN / ELASTASE INHIBITOR
Function / homology
Function and homology information


structural constituent of skin epidermis / copulation / Formation of the cornified envelope / peptide cross-linking / cornified envelope / Antimicrobial peptides / endopeptidase inhibitor activity / extracellular matrix / serine-type endopeptidase inhibitor activity / antibacterial humoral response ...structural constituent of skin epidermis / copulation / Formation of the cornified envelope / peptide cross-linking / cornified envelope / Antimicrobial peptides / endopeptidase inhibitor activity / extracellular matrix / serine-type endopeptidase inhibitor activity / antibacterial humoral response / innate immune response / extracellular space / extracellular region / cytosol
Similarity search - Function
Seminal vesicle protein I / Trappin protein transglutaminase-binding repeat / Trappin protein transglutaminase binding domain / Seminal vesicle protein I repeats signature. / Elafin-like / R-elafin / WAP-type 'four-disulfide core' domain / Elafin-like superfamily / WAP-type (Whey Acidic Protein) 'four-disulfide core' / WAP-type 'four-disulfide core' domain profile. ...Seminal vesicle protein I / Trappin protein transglutaminase-binding repeat / Trappin protein transglutaminase binding domain / Seminal vesicle protein I repeats signature. / Elafin-like / R-elafin / WAP-type 'four-disulfide core' domain / Elafin-like superfamily / WAP-type (Whey Acidic Protein) 'four-disulfide core' / WAP-type 'four-disulfide core' domain profile. / Four-disulfide core domains / Few Secondary Structures / Irregular
Similarity search - Domain/homology
Biological speciesHomo sapiens (human)
MethodSOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING
AuthorsFrancart, C. / Dauchez, M. / Alix, A.J.P. / Lippens, G.
Citation
Journal: J.Mol.Biol. / Year: 1997
Title: Solution structure of R-elafin, a specific inhibitor of elastase.
Authors: Francart, C. / Dauchez, M. / Alix, A.J. / Lippens, G.
#1: Journal: Biochem.Biophys.Res.Commun. / Year: 1992
Title: Synthesis and Structure-Activity Relationships of Elafin, an Elastase-Specific Inhibitor
Authors: Tsunemi, M. / Kato, H. / Nishiuchi, Y. / Kumagaye, S. / Sakakibara, S.
#2: Journal: J.Biol.Chem. / Year: 1991
Title: Erratum. Elafin: An Elastase-Specific Inhibitor of Human Skin. Purification, Characterization, and Complete Amino Acid Sequence
Authors: Wiedow, O. / Schroder, J.M. / Gregory, H. / Young, J.A. / Christophers, E.
#3: Journal: J.Biol.Chem. / Year: 1990
Title: Elafin: An Elastase-Specific Inhibitor of Human Skin. Purification, Characterization, and Complete Amino Acid Sequence
Authors: Wiedow, O. / Schroder, J.M. / Gregory, H. / Young, J.A. / Christophers, E.
History
DepositionApr 1, 1997Processing site: BNL
SupersessionJul 7, 1997ID: 1REL
Revision 1.0Jul 7, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 25, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 29, 2017Group: Derived calculations / Other
Category: pdbx_database_status / pdbx_struct_assembly ...pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conf
Item: _pdbx_database_status.process_site

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: R-ELAFIN


Theoretical massNumber of molelcules
Total (without water)6,0141
Polymers6,0141
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)11 / 200NOE AND DIHEDRAL ANGLE VIOLATIONS, ENERGY
Representative

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Components

#1: Protein R-ELAFIN


Mass: 6014.225 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human)
Description: THE POLYPEPTIDE MAY BE OBTAINED BY EXPRESSION USING PLASMIDIC EXPRESSION SYSTEMS IN HOSTS SUCH AS ESCHERICHIA COLI AND YEAST, THE POLYPEPTIDE BEING ALSO OBTAINABLE FROM PSORIATIC PLAQUES. ...Description: THE POLYPEPTIDE MAY BE OBTAINED BY EXPRESSION USING PLASMIDIC EXPRESSION SYSTEMS IN HOSTS SUCH AS ESCHERICHIA COLI AND YEAST, THE POLYPEPTIDE BEING ALSO OBTAINABLE FROM PSORIATIC PLAQUES. PATENT NUMBER 5,464,822 DATE OF PATENT NOV. 7, 1995 BY CHRISTOPHERS E., WIEDOW O., SCHRODER J.M. THE PROTEIN WAS PROVIDED BY ZENECA PHARMACEUTICALS.
Production host: Escherichia coli (E. coli) / References: UniProt: P19957

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111TOCSY
121NOESY
131DQFCOSY
1411H-13C HSQC
1511H-13C HSQC-TOCSY
1611H-13C HSQC-NOESY

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Sample preparation

Sample conditionspH: 7.0 / Temperature: 293 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

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

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Processing

Software
NameVersionClassification
X-PLOR3.1model building
X-PLOR3.1refinement
X-PLOR3.1phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLOR3.1structure solution
RefinementMethod: DISTANCE GEOMETRY, SIMULATED ANNEALING / Software ordinal: 1
NMR ensembleConformer selection criteria: NOE AND DIHEDRAL ANGLE VIOLATIONS, ENERGY
Conformers calculated total number: 200 / Conformers submitted total number: 11

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