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Yorodumi- PDB-1qgf: PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENE... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1qgf | ||||||
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Title | PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE | ||||||
Components | ELASTASE | ||||||
Keywords | HYDROLASE / SERINE PROTEASE / 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 / OTHER / Resolution: 1.7 Å | ||||||
Authors | Wilmouth, R.C. / Kassamally, S. / Westwood, N.J. / Sheppard, R.J. / Claridge, T.D.W. / Wright, P.A. / Pritchard, G.J. / Schofield, C.J. | ||||||
Citation | Journal: Biochemistry / Year: 1999 Title: Mechanistic insights into the inhibition of serine proteases by monocyclic lactams. Authors: Wilmouth, R.C. / Kassamally, S. / Westwood, N.J. / Sheppard, R.J. / Claridge, T.D. / Aplin, R.T. / Wright, P.A. / Pritchard, G.J. / Schofield, C.J. #1: 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. #2: 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. #3: Journal: Acta Crystallogr.,Sect.B / Year: 1988 Title: Structure of native porcine pancreatic elastase at 1.65 A resolutions. 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 | 1qgf.cif.gz | 65.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1qgf.ent.gz | 46.1 KB | Display | PDB format |
PDBx/mmJSON format | 1qgf.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1qgf_validation.pdf.gz | 462.9 KB | Display | wwPDB validaton report |
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Full document | 1qgf_full_validation.pdf.gz | 464 KB | Display | |
Data in XML | 1qgf_validation.xml.gz | 6.8 KB | Display | |
Data in CIF | 1qgf_validation.cif.gz | 10.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/qg/1qgf ftp://data.pdbj.org/pub/pdb/validation_reports/qg/1qgf | HTTPS FTP |
-Related structure data
Related structure data | 3estS S: Starting model for refinement |
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Similar structure data |
-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 / 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-TPX / ( |
#5: Water | ChemComp-HOH / |
Nonpolymer details | TPX 280: COVALENTLY ATTACHED TO SER-195 VIA AN ESTER LINKAGE BETWEEN OG OF SER-195 AND C OF THE ...TPX 280: COVALENTLY |
Sequence details | THE SEQUENCE USED FOR THIS STRUCTURE IS THE SAME AS THAT OF NATIVE PORCINE PANCREATIC |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.05 Å3/Da / Density % sol: 30.1 % | ||||||||||||||||||||||||||||||
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Crystal grow | pH: 5 Details: 25MM SODIUM SULPHATE, 25MM SODIUM ACETATE, PH 5.0; THEN SOAKED IN 25 MM SODIUM SULPHATE, 50MM SODIUM ACETATE, 20 MG/ML GAMMA-LACTAM, 10% (V/V) DMSO, PH 5.0 FOR 24 HOURS, pH 5.00 | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: unknown | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Mar 1, 1996 / Details: YALE-TYPE MIRRORS |
Radiation | Monochromator: NICKEL FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→20.76 Å / Num. obs: 23759 / % possible obs: 97.6 % / Observed criterion σ(I): 0 / Redundancy: 3.88 % / Biso Wilson estimate: 13.94 Å2 / Rmerge(I) obs: 0.036 / Net I/σ(I): 16.82 |
Reflection shell | Resolution: 1.7→1.74 Å / Redundancy: 3.37 % / Rmerge(I) obs: 0.111 / Mean I/σ(I) obs: 12.12 / % possible all: 95.2 |
Reflection | *PLUS % possible obs: 97.6 % / Num. measured all: 153319 |
Reflection shell | *PLUS % possible obs: 95.2 % |
-Processing
Software |
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Refinement | Method to determine structure: OTHER Starting model: PDB ENTRY 3EST Resolution: 1.7→20.8 Å / SU B: 1.88 / SU ML: 0.06 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.09 / ESU R Free: 0.11 / Details: SHELX,CNS,XPLOR ALSO USED
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Displacement parameters | Biso mean: 14.11 Å2
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Refinement step | Cycle: LAST / Resolution: 1.7→20.8 Å
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Refine LS restraints |
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