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- PDB-5sic: MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYS... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5sic | ||||||
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Title | MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYSTALLOGRAPHIC STUDIES USING GENETICALLY ENGINEERED PROTEINACEOUS INHIBITOR SSI (STREPTOMYCES SUBTILISIN INHIBITOR) | ||||||
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![]() | COMPLEX(PROTEINASE/INHIBITOR) / COMPLEX(PROTEINASE-INHIBITOR) / COMPLEX(PROTEINASE-INHIBITOR) complex | ||||||
Function / homology | ![]() subtilisin / sporulation resulting in formation of a cellular spore / fibrinolysis / serine-type endopeptidase inhibitor activity / serine-type endopeptidase activity / proteolysis / extracellular space / extracellular region / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Mitsui, Y. / Takeuchi, Y. / Nakamura, K.T. | ||||||
![]() | ![]() Title: Molecular recognition at the active site of subtilisin BPN': crystallographic studies using genetically engineered proteinaceous inhibitor SSI (Streptomyces subtilisin inhibitor). Authors: Takeuchi, Y. / Noguchi, S. / Satow, Y. / Kojima, S. / Kumagai, I. / Miura, K. / Nakamura, K.T. / Mitsui, Y. #1: ![]() Title: Refined Crystal Structure of the Complex of Subtilisin Bpn' and Streptomyces Subtilisin Inhibitor at 1.8 Angstroms Resolution Authors: Takeuchi, Y. / Satow, Y. / Nakamura, K.T. / Mitsui, Y. #2: ![]() Title: Crystal Structure at 2.6 Angstroms Resolution of the Complex of Subtilisin/Bpn' with Streptomyces Subtilisin Inhibitor Authors: Hirono, S. / Akagawa, H. / Iitaka, Y. / Mitsui, Y. #3: ![]() Title: Crystal Structures of Streptomyces Subtilisin Inhibitor and its Complex with Subtilisin/Bpn' Authors: Mitsui, Y. / Satow, Y. / Watanabe, Y. / Hirono, S. / Iitaka, Y. #4: ![]() Title: Crystal Structures of the Complex of Subtilisin Bpn' with its Protein Inhibitor Streptomyces Subtilisin Inhibitor: The Structure at 4.3 Angstroms Resolution Authors: Hirono, S. / Nakamura, K.T. / Iitaka, Y. / Mitsui, Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 84.7 KB | Display | ![]() |
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PDB format | ![]() | 66.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 245.9 KB | Display | ![]() |
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Full document | ![]() | 273.5 KB | Display | |
Data in XML | ![]() | 13.6 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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1 | ![]()
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Unit cell |
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Atom site foot note | 1: CIS PROLINE - PRO E 168 / 2: CIS PROLINE - PRO I 37 | ||||||||
Details | SSI IS A DIMERIC MOLECULE(I2) CONSISTING OF TWO IDENTICAL SUBUNITS. IT BINDS TWO SUBTILISIN BPN' MOLECULES (2E) TO FORM A DIMERIC COMPLEX E2I2. HOWEVER, THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT CORRESPONDS TO HALF THE COMPLEX MOLECULE (EI). IN THIS ENTRY, COORDINATES FOR ALL NON-HYDROGEN ATOMS ARE PROVIDED FOR ONE CHAIN OF SUBTILISIN USING CHAIN IDENTIFIER *E* AND FOR ONE CHAIN OF SSI USING CHAIN IDENTIFIER *I*. COORDINATES FOR THE OTHER EI COMPLEX CAN BE GENERATED BY TRANSFORMING (X,Y,Z) TO (-X,-Y,Z). |
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Components
#1: Protein | Mass: 27552.525 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() | ||
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#2: Protein | Mass: 10864.174 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source References: UniProt: P01006 | ||
#3: Chemical | #4: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.24 Å3/Da / Density % sol: 62.08 % | ||||||||||||||||||||||||
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Crystal grow | *PLUS pH: 7.5 / Method: unknownDetails: used seeding, Hirono, S., (1979) J.Mol.Biol., 131, 855. | ||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Radiation | Scattering type: x-ray |
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Radiation wavelength | Relative weight: 1 |
Reflection | *PLUS Highest resolution: 1.8 Å / Num. obs: 19948 / Num. measured all: 62627 / Rmerge(I) obs: 0.0857 |
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Processing
Software | Name: PROLSQ / Classification: refinement | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Rfactor obs: 0.176 / Highest resolution: 2.2 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Highest resolution: 2.2 Å
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Refine LS restraints |
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Software | *PLUS Name: PROLSQ / Classification: refinement | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Lowest resolution: 6 Å / Num. reflection obs: 15087 / Rfactor obs: 0.176 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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