+Open data
-Basic information
Entry | Database: PDB / ID: 1eb2 | ||||||
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Title | Trypsin inhibitor complex (BPO) | ||||||
Components | TRYPSIN | ||||||
Keywords | HYDROLASE / SERINE PROTEASE / INHIBITOR | ||||||
Function / homology | Function and homology information trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / endopeptidase activity / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding Similarity search - Function | ||||||
Biological species | BOS TAURUS (cattle) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Wilkinson, K.W. / Young, S.C. / Liebeschuetz, J.W. / Brady, R.L. | ||||||
Citation | Journal: J.Med.Chem. / Year: 2002 Title: Pro_Select: Combining Structure-Based Drug Design and Array-Based Chemistry for Rapid Lead Discovery. 2. The Development of a Series of Highly Potent and Selective Factor Xa Inhibitors Authors: Liebeschuetz, J.W. / Jones, S.D. / Morgan, P.J. / Murray, C.W. / Rimmer, A.D. / Roscoe, J.M.E. / Waszkowycz, B. / Welsh, P.M. / Wylie, W.A. / Young, S.C. / Martin, H. / Mahler, J. / Brady, R.L. / Wilkinson, K.W. | ||||||
History |
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Remark 700 | SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" 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. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1eb2.cif.gz | 66.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1eb2.ent.gz | 47.4 KB | Display | PDB format |
PDBx/mmJSON format | 1eb2.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/eb/1eb2 ftp://data.pdbj.org/pub/pdb/validation_reports/eb/1eb2 | HTTPS FTP |
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-Related structure data
Related structure data | 3ptnS 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: 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-SO4 / |
#3: Chemical | ChemComp-CA / |
#4: Chemical | ChemComp-BPO / |
#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: 2.88 Å3/Da / Density % sol: 57.27 % | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 8.15 / Details: 2.1 M AMMONIUM SULPHATE, 0.05 M TRIS PH 8.15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 8 / Method: vapor diffusion | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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: PX7.2 / Wavelength: 1.488 |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.488 Å / Relative weight: 1 |
Reflection | Resolution: 2→30 Å / Num. obs: 17272 / % possible obs: 91.6 % / Observed criterion σ(I): 2 / Redundancy: 4 % / Rmerge(I) obs: 0.059 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3PTN Resolution: 2→15 Å / σ(F): 0
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Refinement step | Cycle: LAST / Resolution: 2→15 Å
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Refine LS restraints |
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Refinement | *PLUS Lowest resolution: 15 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |