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- PDB-9est: STRUCTURAL STUDY OF PORCINE PANCREATIC ELASTASE COMPLEXED WITH 7-... -
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Basic information
Entry | Database: PDB / ID: 9est | ||||||
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Title | STRUCTURAL STUDY OF PORCINE PANCREATIC ELASTASE COMPLEXED WITH 7-AMINO-3-(2-BROMOETHOXY)-4-CHLOROISOCOUMARIN AS A NONREACTIVATABLE DOUBLY COVALENT ENZYME-INHIBITOR COMPLEX | ||||||
![]() | PORCINE PANCREATIC ELASTASE | ||||||
![]() | HYDROLASE(SERINE PROTEINASE) | ||||||
Function / homology | ![]() pancreatic elastase / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Radhakrishnan, R. / Powers, J.C. / Meyer Jr., E.F. | ||||||
![]() | ![]() Title: Structural study of porcine pancreatic elastase complexed with 7-amino-3-(2-bromoethoxy)-4-chloroisocoumarin as a nonreactivatable doubly covalent enzyme-inhibitor complex. Authors: Vijayalakshmi, J. / Meyer Jr., E.F. / Kam, C.M. / Powers, J.C. #1: ![]() Title: Effect of the 7-Amino Substituent on the Inhibitory Potency of Mechanism-Based Isocoumarin Inhibitors for Porcine Pancreatic and Human Neutrophil Elastases: A 1.85-Angstroms X-Ray Structure of ...Title: Effect of the 7-Amino Substituent on the Inhibitory Potency of Mechanism-Based Isocoumarin Inhibitors for Porcine Pancreatic and Human Neutrophil Elastases: A 1.85-Angstroms X-Ray Structure of the Complex between Porcine Pancreatic Elastase and 7-[(N-Tosylphenylalanyl)Amino]-4-Chloro-3-Methoxyisocoumarin Authors: Hernandez, M.A. / Powers, J.C. / Glinski, J. / Oleksyszyn, J. / Vijayalakshmi, J. / Meyerjunior, E.F. #2: ![]() Title: Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4-Chloro-3-Ethoxy-7- ...Title: Reaction of Porcine Pancreatic Elastase with 7-Substituted 3-Alkoxy-4-Chloroisocoumarins: Design of Potent Inhibitors Using the Crystal Structure of the Complex Formed with 4-Chloro-3-Ethoxy-7-Guanidino-Isocoumarin Authors: Powers, J.C. / Oleksyszyn, J. / Narasimhan, S.L. / Kam, C.-M. / Radhakrishnan, R. / Meyerjunior, E.F. #3: ![]() Title: The 2.2-Angstrom Resolution X-Ray Crystal Structure of the Complex of Trypsin Inhibited by 4-Chloro-3-Ethoxy-7-Guanidinoisocoumarin: A Proposed Model of the Thrombin-Inhibitor Complex Authors: Chow, M.M. / Meyerjunior, E.F. / Bode, W. / Kam, C.-M. / Radhakrishnan, R. / Vijayalakshmi, J. / Powers, J.C. #4: ![]() Title: Human Leukocyte and Porcine Pancreatic Elastase: X-Ray Crystal Structures, Mechanism, Substrate Specificity, and Mechanism-Based Inhibitors Authors: Bode, W. / Meyerjunior, E.F. / Powers, J.C. #5: ![]() Title: Crystal Structures of the Complex of Porcine Pancreatic Elastase with Two Valine-Derived Benzoxazinone Inhibitors Authors: Radhakrishnan, R. / Presta, L.G. / Meyerjunior, E.F. / Wildonger, R. #6: ![]() Title: Stereospecific Reaction of 3-Methoxy-4-Chloro-7-Amino-Isocoumarin with Crystalline Porcine Pancreatic Elastase Authors: Meyerjunior, E.F. / Presta, L.G. / Radhakrishnan, R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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PDBx/mmCIF format | ![]() | 63.1 KB | Display | ![]() |
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PDB format | ![]() | 45.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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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 genetically manipulated source Source: (gene. exp.) ![]() ![]() |
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#2: Chemical | ChemComp-SO4 / |
#3: Chemical | ChemComp-CA / |
#4: Chemical | ChemComp-IBR / ( |
#5: Water | ChemComp-HOH / |
Nonpolymer details | THE BOND BETWEEN C1 AND O2 OF 7-*AMINO-3-(2-BROMOETHOXY)-4-CHLOROISOCOUMARIN HAS BEEN BROKEN AND C4 ...THE BOND BETWEEN C1 AND O2 OF 7-*AMINO-3-(2-BROMOETHOX |
Sequence details | SEQUENCE ADVISORY NOTICE: DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. SWISS-PROT ENTRY NAME: ...SEQUENCE ADVISORY NOTICE: DIFFERENCE |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.16 Å3/Da / Density % sol: 43.11 % | |||||||||||||||||||||||||
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Crystal grow | *PLUS Method: vapor diffusion | |||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Radiation | Scattering type: x-ray |
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Radiation wavelength | Relative weight: 1 |
Reflection | *PLUS Highest resolution: 1.9 Å / Lowest resolution: 6 Å / Num. all: 17673 / Num. obs: 11586 / Observed criterion σ(I): 2 |
Reflection shell | *PLUS Highest resolution: 1.9 Å / Lowest resolution: 1.94 Å / Num. possible: 35 / Rmerge(I) obs: 0.151 |
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Processing
Software | Name: TNT / Classification: refinement | ||||||||||||||||||||||||||||||
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Refinement | Resolution: 1.9→6 Å / σ(F): 2 /
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Refinement step | Cycle: LAST / Resolution: 1.9→6 Å
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Refine LS restraints |
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Software | *PLUS Name: TNT / Classification: refinement | ||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor obs: 0.171 | ||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS Type: t_angle_d / Dev ideal: 1.12 |