+Open data
-Basic information
Entry | Database: PDB / ID: 1tni | ||||||
---|---|---|---|---|---|---|---|
Title | PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS | ||||||
Components | TRYPSIN | ||||||
Keywords | HYDROLASE/hydrolase inhibitor / SERINE PROTEINASE / TRYPSIN / INHIBITOR - PHENYLBUTYLAMINE / HYDROLASE-hydrolase inhibitor complex | ||||||
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 / Resolution: 1.9 Å | ||||||
Authors | Kurinov, I. / Harrison, R.W. | ||||||
Citation | Journal: Nat.Struct.Biol. / Year: 1994 Title: Prediction of new serine proteinase inhibitors. Authors: Kurinov, I.V. / Harrison, R.W. | ||||||
History |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 1tni.cif.gz | 65.8 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb1tni.ent.gz | 52.8 KB | Display | PDB format |
PDBx/mmJSON format | 1tni.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tn/1tni ftp://data.pdbj.org/pub/pdb/validation_reports/tn/1tni | HTTPS FTP |
---|
-Related structure data
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-Components
#1: Protein | Mass: 24012.953 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bos taurus (cattle) / References: UniProt: P00760, trypsin |
---|---|
#2: Chemical | ChemComp-CA / |
#3: Chemical | ChemComp-PBN / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
---|
-Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 45.51 % | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | *PLUS pH: 8 / Method: vapor diffusion, hanging drop | ||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Reflection | % possible obs: 90.4 % / Observed criterion σ(I): 1 |
---|---|
Reflection | *PLUS Highest resolution: 1.9 Å / Num. measured all: 87997 / Rmerge(I) obs: 0.087 |
-Processing
Software |
| ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Resolution: 1.9→7 Å / σ(F): 3 /
| ||||||||||||
Displacement parameters | Biso mean: 19.6 Å2 | ||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.9→7 Å
| ||||||||||||
Software | *PLUS Name: X-PLOR / Classification: refinement | ||||||||||||
Refinement | *PLUS Rfactor obs: 0.161 | ||||||||||||
Solvent computation | *PLUS | ||||||||||||
Displacement parameters | *PLUS | ||||||||||||
Refine LS restraints | *PLUS Type: x_bond_d / Dev ideal: 0.013 |