+Open data
-Basic information
Entry | Database: PDB / ID: 1k1n | ||||||
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Title | BOVINE TRYPSIN-INHIBITOR COMPLEX | ||||||
Components | TRYPSIN | ||||||
Keywords | HYDROLASE / SERINE PROTEINASE | ||||||
Function / homology | Function and homology information cap snatching / virion component / hydrolase activity / RNA-directed RNA polymerase / viral RNA genome replication / RNA-dependent RNA polymerase activity / nucleotide binding / metal ion binding Similarity search - Function | ||||||
Biological species | Bos taurus (cattle) | ||||||
Method | X-RAY DIFFRACTION / OTHER / Resolution: 2 Å | ||||||
Authors | Stubbs, M.T. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2001 Title: Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition. Authors: Dullweber, F. / Stubbs, M.T. / Musil, D. / Sturzebecher, J. / Klebe, G. #1: Journal: J.Med.Chem. / Year: 1998 Title: Structural and Functional Analyses of Benzamidine-Based Inhibitors in Complex with Trypsin: Implications for the Inhibition of Factor Xa, Tpa, and Urokinase Authors: Renatus, M. / Bode, W. / Huber, R. / Stuerzebecher, J. / Stubbs, M.T. #2: Journal: FEBS Lett. / Year: 1995 Title: Crystal Structures of Factor Xa Specific Inhibitors in Complex with Trypsin: Structural Grounds for Inhibition of Factor Xa and Selectivity Against Thrombin Authors: Stubbs, M.T. / Huber, R. / Bode, W. #3: Journal: Thromb.Res. / Year: 1993 Title: A Player of Many Parts: The Spotlight Falls on Thrombin'S Structure Authors: Stubbs, M.T. / Bode, W. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1k1n.cif.gz | 54.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1k1n.ent.gz | 42.1 KB | Display | PDB format |
PDBx/mmJSON format | 1k1n.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1k1n_validation.pdf.gz | 764 KB | Display | wwPDB validaton report |
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Full document | 1k1n_full_validation.pdf.gz | 766.8 KB | Display | |
Data in XML | 1k1n_validation.xml.gz | 12.3 KB | Display | |
Data in CIF | 1k1n_validation.cif.gz | 17 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/k1/1k1n ftp://data.pdbj.org/pub/pdb/validation_reports/k1/1k1n | HTTPS FTP |
-Related structure data
Related structure data | 1k1iC 1k1jC 1k1lC 1k1mC 1k1oC 1k1pC 1k21C 1k22C C: citing same article (ref.) |
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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: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / Organ: PANCREAS / References: UniProt: P00760, trypsin |
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#2: Chemical | ChemComp-CA / |
#3: Chemical | ChemComp-CCR / [ |
#4: Water | ChemComp-HOH / |
Compound details | THE 223 AMINO ACIDS OF BOVINE TRYPSIN ARE IDENTIFIED BY THE RESIDUE NUMBERS OF THE HOMOLOGOUS ...THE 223 AMINO ACIDS OF BOVINE TRYPSIN ARE IDENTIFIED |
Nonpolymer details | HETATM CCR CORRESPOND |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.3 Å3/Da / Density % sol: 46.56 % | ||||||||||||||||||||||||
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Crystal grow | *PLUS Temperature: 20 ℃ / pH: 7.3 / Method: vapor diffusion | ||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 287 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.5418 |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 15, 1999 / Details: MIRRORS |
Radiation | Monochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2→100 Å / Num. obs: 14371 / % possible obs: 94.8 % / Observed criterion σ(I): 0 / Redundancy: 5.8 % / Rmerge(I) obs: 0.147 / Rsym value: 0.147 / Net I/σ(I): 9.3 |
Reflection shell | Resolution: 2→2.07 Å / Rmerge(I) obs: 0.494 / Mean I/σ(I) obs: 3 / Rsym value: 0.494 / % possible all: 91.4 |
Reflection | *PLUS Num. measured all: 82823 |
-Processing
Software |
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Refinement | Method to determine structure: OTHER / Resolution: 2→8 Å / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / σ(F): 3
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Refine analyze | Luzzati d res low obs: 10 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→8 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.03 Å / Total num. of bins used: 20
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Xplor file |
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Software | *PLUS Name: X-PLOR / Version: 3.1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Lowest resolution: 8 Å / σ(F): 3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rwork: 0.213 |