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- PDB-1h1b: Crystal structure of human neutrophil elastase complexed with an ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1h1b | |||||||||
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Title | Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151) | |||||||||
![]() | LEUKOCYTE ELASTASE | |||||||||
![]() | HYDROLASE / SERINE PROTEASE | |||||||||
Function / homology | ![]() leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / positive regulation of leukocyte tethering or rolling / response to yeast / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / negative regulation of chemokine production ...leukocyte elastase / biosynthetic process of antibacterial peptides active against Gram-negative bacteria / neutrophil-mediated killing of fungus / negative regulation of chemotaxis / acute inflammatory response to antigenic stimulus / positive regulation of leukocyte tethering or rolling / response to yeast / leukocyte migration involved in inflammatory response / negative regulation of interleukin-8 production / negative regulation of chemokine production / Antimicrobial peptides / cytokine binding / pyroptotic inflammatory response / Activation of Matrix Metalloproteinases / neutrophil-mediated killing of gram-negative bacterium / Collagen degradation / extracellular matrix disassembly / Pyroptosis / phagocytosis / response to UV / transcription repressor complex / phagocytic vesicle / Degradation of the extracellular matrix / secretory granule / Regulation of Complement cascade / positive regulation of interleukin-8 production / positive regulation of smooth muscle cell proliferation / positive regulation of MAP kinase activity / protein catabolic process / negative regulation of inflammatory response / intracellular calcium ion homeostasis / specific granule lumen / transcription corepressor activity / azurophil granule lumen / positive regulation of immune response / peptidase activity / heparin binding / collagen-containing extracellular matrix / endopeptidase activity / protease binding / response to lipopolysaccharide / defense response to bacterium / serine-type endopeptidase activity / Neutrophil degranulation / negative regulation of transcription by RNA polymerase II / cell surface / proteolysis / extracellular space / extracellular exosome / extracellular region / cytoplasm / cytosol Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Macdonald, S.J.F. / Dowle, M.D. / Harrison, L.A. / Clarke, G.D.E. / Inglis, G.G.A. / Johnson, M.R. / Smith, R.A. / Amour, A. / Fleetwood, G. / Humphreys, D.C. ...Macdonald, S.J.F. / Dowle, M.D. / Harrison, L.A. / Clarke, G.D.E. / Inglis, G.G.A. / Johnson, M.R. / Smith, R.A. / Amour, A. / Fleetwood, G. / Humphreys, D.C. / Molloy, C.R. / Dixon, M. / Godward, R.E. / Wonacott, A.J. / Singh, O.M.P. / Hodgson, S.T. / Hardy, G.W. | |||||||||
![]() | ![]() Title: Discovery of Further Pyrrolidine Trans-Lactams as Inhibitors of Human Neutrophil Elastase (Hne) with Potential as Development Candidates and the Crystal Structure of Hne Complexed with an Inhibitor (Gw475151) Authors: Macdonald, S.J.F. / Dowle, M.D. / Harrison, L.A. / Clarke, G.D.E. / Inglis, G.G.A. / Johnson, M.R. / Shah, P. / Smith, R.A. / Amour, A. / Fleetwood, G. / Humphreys, D.C. / Molloy, C.R. / ...Authors: Macdonald, S.J.F. / Dowle, M.D. / Harrison, L.A. / Clarke, G.D.E. / Inglis, G.G.A. / Johnson, M.R. / Shah, P. / Smith, R.A. / Amour, A. / Fleetwood, G. / Humphreys, D.C. / Molloy, C.R. / Dixon, M. / Godward, R.E. / Wonacott, A.J. / Singh, O.M.P. / Hodgson, S.T. / Hardy, G.W. | |||||||||
History |
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Remark 700 | SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 14-STRANDED BARREL THIS IS REPRESENTED BY A 15-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 106.1 KB | Display | ![]() |
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PDB format | ![]() | 80.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 676.7 KB | Display | ![]() |
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Full document | ![]() | 695.6 KB | Display | |
Data in XML | ![]() | 13.9 KB | Display | |
Data in CIF | ![]() | 20.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1hneS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-0.99452, 0.00393, -0.10444), Vector: |
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Components
#1: Protein | Mass: 23318.982 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) ![]() #2: Polysaccharide | alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose Source method: isolated from a genetically manipulated source #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.07 Å3/Da / Density % sol: 59.89 % | ||||||||||||||||||||||||||||||
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Crystal grow | Method: vapor diffusion, hanging drop / pH: 4 Details: HNE/GW475151 COMPLEX 10MG/ML IN 10MM NA CITRATE PH 5.0. HANGING DROPS OF EQUAL VOLUMES OF PROTEIN AND PRECIPITANT. PRECIPITANT 1.1-1.2M AMMONIUM SULPHATE, 100MM CITRATE PH 3.8-4.0, ROOM TEMP. | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 5 / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Oct 15, 1999 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.87 Å / Relative weight: 1 |
Reflection | Resolution: 2→20 Å / Num. obs: 38930 / % possible obs: 96.1 % / Redundancy: 6.4 % / Rmerge(I) obs: 0.088 / Net I/σ(I): 11.7 |
Reflection shell | Resolution: 2→2.1 Å / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.2 / % possible all: 83 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1HNE Resolution: 2→20 Å / SU B: 6.5 / SU ML: 0.179 / ESU R: 0.21 / ESU R Free: 0.199
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Displacement parameters | Biso mean: 41.4 Å2
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Refinement step | Cycle: LAST / Resolution: 2→20 Å
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