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- PDB-1c2g: 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: 1c2g | ||||||
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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/INHIBITOR / 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 | ![]() | 107.7 KB | Display | ![]() |
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PDB format | ![]() | 85 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 735.5 KB | Display | ![]() |
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Full document | ![]() | 740.4 KB | Display | |
Data in XML | ![]() | 13.9 KB | Display | |
Data in CIF | ![]() | 20.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1c1nC ![]() 1c1oC ![]() 1c1pC ![]() 1c1qC ![]() 1c1rC ![]() 1c1tC ![]() 1c1uC ![]() 1c1vC ![]() 1c1wC ![]() 1c2dC ![]() 1c2eC ![]() 1c2fC ![]() 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
-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 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE Source: (natural) ![]() ![]() |
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-Non-polymers , 6 types, 214 molecules ![](data/chem/img/CA.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/BAH.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/BAH.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-CA / | ||||||
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#3: Chemical | ChemComp-MG / | ||||||
#4: Chemical | #5: Chemical | ChemComp-BAH / | #6: Chemical | ChemComp-DMS / | #7: Water | ChemComp-HOH / | |
-Details
Compound details | HIS40 AND HIS91 ARE MONOPROTON |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.05 Å3/Da / Density % sol: 18 % |
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Crystal grow | pH: 7 Details: BATCH, 1.51 M MGSO4 . 7 H2O, 0.59 MM TRYPSIN, 1.0 MM ZN(II) 5.0 % DMSO: CRYSTALLIZATION SOLUTION WAS SATURATED IN KETO-BABIM. CRYSTAL WAS TRANSFERRED TO SYNTHETIC MOTHER LIQUOR CONTAINING 46 ...Details: BATCH, 1.51 M MGSO4 . 7 H2O, 0.59 MM TRYPSIN, 1.0 MM ZN(II) 5.0 % DMSO: CRYSTALLIZATION SOLUTION WAS SATURATED IN KETO-BABIM. CRYSTAL WAS TRANSFERRED TO SYNTHETIC MOTHER LIQUOR CONTAINING 46 MM ZN(II), PH 7.00 AND SOAKED FOR SEVERAL DAYS WITH SEVERAL REPLACEMENTS OF SOAKING SOLUTIONS. THE SOLUTION WAS SATURATED IN KETO-BABIM AND CONTAINED 2.0 % DMSO TO INCREASE INHIBITOR SOLUBILITY. |
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: Jan 25, 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: 1.41→43.69 Å / Num. obs: 18073 / % possible obs: 72 % / Observed criterion σ(I): 2 / Redundancy: 3.3 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 13.2 |
Reflection shell | Resolution: 1.65→1.72 Å / Rmerge(I) obs: 0.175 / Mean I/σ(I) obs: 3.3 / % possible all: 34.4 |
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Processing
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Refinement | Method to determine structure: DIFFERENCE FOURIER PLUS REFINEMENT Resolution: 1.65→7.5 Å / Cross valid method: X-PLOR / σ(F): 2 Details: BULK SOLVENT TERMS INCLUDED IN FOB FILE CREATED WITH STANDARD X-PLOR SCRIPT.
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Refinement step | Cycle: LAST / Resolution: 1.65→7.5 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.65→1.72 Å / Total num. of bins used: 8
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Xplor file |
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