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Yorodumi- PDB-1btu: PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4R)-1-TOLUENESULP... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1btu | ||||||
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Title | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CARBOXYLIC ACID | ||||||
Components | ELASTASE | ||||||
Keywords | SERINE PROTEASE / HYDROLASE / SERINE PROTEINASE | ||||||
Function / homology | Function and homology information pancreatic elastase / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding Similarity search - Function | ||||||
Biological species | Sus scrofa (pig) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / RIGID BODY REFINEMENT / Resolution: 1.6 Å | ||||||
Authors | Wilmouth, R.C. / Clifton, I.J. / Schofield, C.J. | ||||||
Citation | Journal: Biochemistry / Year: 1998 Title: Inhibition of elastase by N-sulfonylaryl beta-lactams: anatomy of a stable acyl-enzyme complex. Authors: Wilmouth, R.C. / Westwood, N.J. / Anderson, K. / Brownlee, W. / Claridge, T.D. / Clifton, I.J. / Pritchard, G.J. / Aplin, R.T. / Schofield, C.J. #1: Journal: Nat.Struct.Biol. / Year: 1997 Title: Structure of a Specific Acyl-Enzyme Complex Formed between Beta-Casomorphin-7 and Porcine Pancreatic Elastase Authors: Wilmouth, R.C. / Clifton, I.J. / Robinson, C.V. / Roach, P.L. / Aplin, R.T. / Westwood, N.J. / Hajdu, J. / Schofield, C.J. #2: Journal: Arch.Biochem.Biophys. / Year: 1992 Title: Inhibition of Human Serine Proteases by Substituted 2-Azetidinones Authors: Knight, W.B. / Chabin, R. / Green, B. #3: Journal: Biochemistry / Year: 1992 Title: Specificity, Stability, and Potency of Monocyclic Beta-Lactam Inhibitors of Human Leucocyte Elastase Authors: Knight, W.B. / Green, B.G. / Chabin, R.M. / Gale, P. / Maycock, A.L. / Weston, H. / Kuo, D.W. / Westler, W.M. / Dorn, C.P. / Finke, P.E. / Hagmann, W.K. / Hale, J.J. / Liesch, J. / Maccoss, ...Authors: Knight, W.B. / Green, B.G. / Chabin, R.M. / Gale, P. / Maycock, A.L. / Weston, H. / Kuo, D.W. / Westler, W.M. / Dorn, C.P. / Finke, P.E. / Hagmann, W.K. / Hale, J.J. / Liesch, J. / Maccoss, M. / Navia, M.A. / Shah, S.K. / Underwood, D. / Doherty, J.B. #4: Journal: Tetrahedron / Year: 1990 Title: Monocyclic Beta-Lactam Inhibitors of Human Leukocyte Elastase Authors: Firestone, R.A. / Barker, P.L. / Pisano, J.M. / Ashe, B.M. / Dahlgren, M.E. #5: Journal: Acta Crystallogr.,Sect.B / Year: 1988 Title: Structure of Native Porcine Pancreatic Elastase at 1.65 A Resolution Authors: Meyer, E. / Cole, G. / Radhakrishnan, R. / Epp, O. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1btu.cif.gz | 61.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1btu.ent.gz | 47.3 KB | Display | PDB format |
PDBx/mmJSON format | 1btu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/bt/1btu ftp://data.pdbj.org/pub/pdb/validation_reports/bt/1btu | HTTPS FTP |
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-Related structure data
Similar structure data |
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-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 25928.031 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: PORCINE PANCREATIC ELASTASE / Source: (natural) Sus scrofa (pig) / Organ: PANCREAS / References: UniProt: P00772, pancreatic elastase |
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#2: Chemical | ChemComp-CA / |
#3: Chemical | ChemComp-SO4 / |
#4: Chemical | ChemComp-2BL / ( |
#5: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 1.86 Å3/Da / Density % sol: 33.2 % | |||||||||||||||||||||||||
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Crystal grow | pH: 5 / Details: pH 5.0 | |||||||||||||||||||||||||
Crystal grow | *PLUS Method: microdialysis | |||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SRS / Beamline: PX9.6 / Wavelength: 0.87 |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: May 1, 1996 / Details: MIRRORS |
Radiation | Monochromator: SI(111) / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.87 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→23.8 Å / Num. obs: 29200 / % possible obs: 98.7 % / Observed criterion σ(I): 0 / Redundancy: 5.67 % / Rmerge(I) obs: 0.057 / Net I/σ(I): 17.4 |
Reflection shell | Resolution: 1.6→1.63 Å / Rmerge(I) obs: 0.157 / Mean I/σ(I) obs: 8.4 / % possible all: 95.5 |
Reflection | *PLUS Num. measured all: 165584 |
Reflection shell | *PLUS % possible obs: 95.5 % |
-Processing
Software |
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Refinement | Method to determine structure: RIGID BODY REFINEMENT / Resolution: 1.6→23.8 Å / Num. parameters: 8219 / Num. restraintsaints: 7616 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER / Details: REFMAC ALSO USED
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Solvent computation | Solvent model: MOEWS & KRETSINGER | |||||||||||||||||||||||||||||||||
Refine analyze | Num. disordered residues: 0 / Occupancy sum hydrogen: 0 / Occupancy sum non hydrogen: 2054 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.6→23.8 Å
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Refine LS restraints |
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Software | *PLUS Name: SHELXL-97 / Classification: refinement | |||||||||||||||||||||||||||||||||
Refinement | *PLUS | |||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |