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Yorodumi- PDB-3sic: MOLECULAR RECOGNITION AT THE ACTIVE SITE OF SUBTILISIN BPN': CRYS... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3sic | ||||||
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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) | ||||||
Components |
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Keywords | COMPLEX(PROTEINASE/INHIBITOR) / COMPLEX(PROTEINASE-INHIBITOR) / COMPLEX(PROTEINASE-INHIBITOR) complex | ||||||
Function / homology | Function and homology information 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 | Bacillus amyloliquefaciens (bacteria) | ||||||
Method | X-RAY DIFFRACTION / Resolution: 1.8 Å | ||||||
Authors | Mitsui, Y. / Takeuchi, Y. / Nakamura, K.T. | ||||||
Citation | Journal: Protein Eng. / Year: 1991 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: Journal: J.Mol.Biol. / Year: 1991 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: Journal: J.Mol.Biol. / Year: 1984 Title: Crystal Structure at 2.6 Angstroms Resolution of the Complex of Subtilisin Bpn' with Streptomyces Subtilisin Inhibitor Authors: Hirono, S. / Akagawa, H. / Mitsui, Y. / Iitaka, Y. #3: Journal: Nature / Year: 1979 Title: Crystal Structures of Streptomyces Subtilisin Inhibitor and its Complex with Subtilisin Bpn' Authors: Mitsui, Y. / Satow, Y. / Watanabe, Y. / Hirono, S. / Iitaka, Y. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3sic.cif.gz | 84.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3sic.ent.gz | 66.5 KB | Display | PDB format |
PDBx/mmJSON format | 3sic.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3sic_validation.pdf.gz | 375.7 KB | Display | wwPDB validaton report |
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Full document | 3sic_full_validation.pdf.gz | 393.6 KB | Display | |
Data in XML | 3sic_validation.xml.gz | 11.6 KB | Display | |
Data in CIF | 3sic_validation.cif.gz | 18.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/si/3sic ftp://data.pdbj.org/pub/pdb/validation_reports/si/3sic | HTTPS FTP |
-Related structure data
-Links
-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 (I=2=) CONSISTING OF TWO IDENTICAL SUBUNITS. IT BINDS TWO SUBTILISIN BPN' MOLECULES(2E) TO FORM A DIMERIC COMPLEX E=2=I=2=. 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* COORDINATES FOR THE OTHER EI COMPLEX CAN BE GENERATED BY TRANSFORMING (X,Y,Z) TO (-X,-Y,Z). |
-Components
#1: Protein | Mass: 27552.525 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus amyloliquefaciens (bacteria) / References: UniProt: P00782, subtilisin | ||
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#2: Protein | Mass: 10938.317 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: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 3.24 Å3/Da / Density % sol: 62.01 % | |||||||||||||||
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Crystal grow | *PLUS pH: 7.5 / Method: unknown / Details: seeding | |||||||||||||||
Components of the solutions | *PLUS
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-Data collection
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: 0.178 / Highest resolution: 1.8 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Highest resolution: 1.8 Å
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Refine LS restraints |
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Software | *PLUS Name: PROLSQ / Classification: refinement | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.8 Å / Lowest resolution: 6 Å / Num. reflection obs: 23197 / Rfactor obs: 0.178 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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