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- PDB-1c1n: RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1c1n | |||||||||
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Title | RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES | |||||||||
![]() | TRYPSIN | |||||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / ZN(II)-MEDIATED SERINE PROTEASE INHIBITORS / PH DEPENDENCE / ZN(II) AFFINITY STUCTURE-BASED DRUG DESIGN / SERINE PROTEASE / 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 | ![]() | |||||||||
![]() | Katz, B.A. / Luong, C. | |||||||||
![]() | ![]() Title: Design of potent selective zinc-mediated serine protease inhibitors. Authors: Katz, B.A. / Clark, J.M. / Finer-Moore, J.S. / Jenkins, T.E. / Johnson, C.R. / Ross, M.J. / Luong, C. / Moore, W.R. / Stroud, R.M. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 106.2 KB | Display | ![]() |
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PDB format | ![]() | 84.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 437.5 KB | Display | ![]() |
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Full document | ![]() | 440.3 KB | Display | |
Data in XML | ![]() | 13.4 KB | Display | |
Data in CIF | ![]() | 19.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1c1oC ![]() 1c1pC ![]() 1c1qC ![]() 1c1rC ![]() 1c1tC ![]() 1c1uC ![]() 1c1vC ![]() 1c1wC ![]() 1c2dC ![]() 1c2eC ![]() 1c2fC ![]() 1c2gC ![]() 1c2hC ![]() 1c2iC ![]() 1c2jC ![]() 1c2kC ![]() 1c2lC ![]() 1c2mC ![]() 1xufC ![]() 1xugC ![]() 1xuhC ![]() 1xuiC ![]() 1xujC ![]() 1xukC C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: COMPLEXED WITH BENZAMIDINE / Source: (natural) ![]() ![]() |
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-Non-polymers , 5 types, 215 molecules ![](data/chem/img/CA.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BEN.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/SO4.gif)
![](data/chem/img/BEN.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-CA / |
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#3: Chemical | ChemComp-ZN / |
#4: Chemical | ChemComp-SO4 / |
#5: Chemical | ChemComp-BEN / |
#6: Water | ChemComp-HOH / |
-Details
Compound details | HIS91 IS MONOPROTONATED ON THE EPSILON NITROGEN. HIS40 IS DIPROTONATED. HIS57 HAS A MONOPROTONATED ...HIS91 IS MONOPROTON |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.03 Å3/Da / Density % sol: 18 % |
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Crystal grow | pH: 5.11 Details: TRYPSIN-BENZAMIDINE, P3(1) 2 1 WERE GROWN BY VAPOR DIFFUSION, AS DESCRIBED FOR P2(1) 2(1) 2(1) (LARGE CELL) (MANGEL, ET AL., BIOCHEMISTRY 29, 8351-8357, 1990) THE CRYSTAL WAS SOAKED FOR 10 ...Details: TRYPSIN-BENZAMIDINE, P3(1) 2 1 WERE GROWN BY VAPOR DIFFUSION, AS DESCRIBED FOR P2(1) 2(1) 2(1) (LARGE CELL) (MANGEL, ET AL., BIOCHEMISTRY 29, 8351-8357, 1990) THE CRYSTAL WAS SOAKED FOR 10 DAYS IN A CHLORIDE-FREE SOLUTION OF 1.02 M MGSO4 . 7 H2O,1.62 M ZNSO4 . 7 H2O, 0.50 M ZINC ACETATE DIHYDRATE, PH 5.11. THE SOAKING SOLUTION WAS PERIODICALLY REPLACED. |
Crystal grow | *PLUS Method: unknown |
-Data collection
Diffraction | Mean temperature: 298 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Dec 10, 1997 / Details: MSC MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.33→35.84 Å / Num. obs: 34513 / % possible obs: 80 % / Observed criterion σ(I): 1 / Redundancy: 3.8 % / Rmerge(I) obs: 0.089 / Net I/σ(I): 10.1 |
Reflection shell | Resolution: 1.4→1.46 Å / Rmerge(I) obs: 0.264 / Mean I/σ(I) obs: 3 / % possible all: 42 |
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Processing
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Refinement | Method to determine structure: DIFFERENCE FOURIER PLUS REFINEMENT Resolution: 1.4→7.5 Å / Cross valid method: X-PLOR / σ(F): 2.2 Details: BULK SOLVENT TERMS INCLUDED IN FOB FILE CREATED WITH STANDARD X-PLOR SCRIPT.
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Refinement step | Cycle: LAST / Resolution: 1.4→7.5 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.4→1.46 Å / Total num. of bins used: 8
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Xplor file |
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