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- PDB-1btw: Episelection: novel KI ~nanomolar inhibitors of serine proteases ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1btw | ||||||
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Title | Episelection: novel KI ~nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface | ||||||
![]() | BETA-TRYPSIN | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / TRIPEPTIDEBORONATE 1 / 3-PROPANEDIOL MONOESTER-INHIBITED / SERINE PROTEINASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX | ||||||
Function / homology | ![]() 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 | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Stroud, R.M. / Katz, B.A. / Finer-Moore, J. | ||||||
![]() | ![]() Title: Episelection: novel Ki approximately nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface. Authors: Katz, B.A. / Finer-Moore, J. / Mortezaei, R. / Rich, D.H. / Stroud, R.M. #1: ![]() Title: Solvent Structure in Crystals of Trypsin Determined by X-Ray and Neutron Diffraction Authors: Finer-Moore, J.S. / Kossiakoff, A. / Hurley, J.H. / Earnest, T. / Stroud, R.M. #2: ![]() Title: 1.59 Angstrom Structure of Trypsin at 120K: Comparison of Low Temperature and Room Temperature Structures Authors: Earnest, T. / Fauman, E. / Craik, C.S. / Stroud, R.M. #3: ![]() Title: Difference Fourier Refinement of the Structure of Dip-Trypsin at 1.5 Angstroms Using a Minicomputer Technique Authors: Chambers, J.L. / Stroud, R.M. #4: ![]() Title: Structure and Specific Binding of Trypsin, Comparison of Inhibited Derivatives and a Model for Substrate Binding Authors: Krieger, M. / Kay, L.M. / Stroud, R.M. #5: ![]() Title: The Crystal and Molecular Structure of Dip-Inhibited Bovine Trypsin at 2.7 Angstroms Resolution Authors: Stroud, R.M. / Kay, L.M. / Dickerson, R.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 76.7 KB | Display | ![]() |
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PDB format | ![]() | 57.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 487.5 KB | Display | ![]() |
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Full document | ![]() | 489 KB | Display | |
Data in XML | ![]() | 7.1 KB | Display | |
Data in CIF | ![]() | 11.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related 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: 24012.953 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
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#2: Chemical | ChemComp-0ZW / |
#3: Chemical | ChemComp-CA / |
#4: Water | ChemComp-HOH / |
Nonpolymer details | THE INHIBITOR WAS SYNTHESIZED AS THE PINANEDIOL DIESTER P-TOLUENESULFONATE SALT. THE PROPANEDIOL ...THE INHIBITOR WAS SYNTHESIZE |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.85 Å3/Da / Density % sol: 56.86 % |
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Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: used seeding |
-Data collection
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
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Radiation wavelength | Relative weight: 1 |
Reflection | Num. obs: 15938 / % possible obs: 50.6 % / Observed criterion σ(I): 1 |
Reflection | *PLUS Highest resolution: 1.8 Å / Lowest resolution: 7 Å |
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Processing
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Refinement | Resolution: 1.7→7 Å / σ(F): 3.3 /
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Refinement step | Cycle: LAST / Resolution: 1.7→7 Å
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Refine LS restraints |
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Software | *PLUS Name: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.8 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |