+Open data
-Basic information
Entry | Database: PDB / ID: 1aim | ||||||
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Title | CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE | ||||||
Components | CRUZAIN | ||||||
Keywords | HYDROLASE/HYDROLASE INHIBITOR / CYSTEINE PROTEASE / TRYPANOSOMA CRUZI / FLUOROMETHYL KETONE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information cruzipain / proteolysis involved in protein catabolic process / lysosome / cysteine-type endopeptidase activity / extracellular space Similarity search - Function | ||||||
Biological species | Trypanosoma cruzi (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Fletterick, R. / Gillmor, S. | ||||||
Citation | Journal: Protein Sci. / Year: 1997 Title: Structural determinants of specificity in the cysteine protease cruzain. Authors: Gillmor, S.A. / Craik, C.S. / Fletterick, R.J. #1: Journal: J.Mol.Biol. / Year: 1995 Title: The Crystal Structure of Cruzain: A Therapeutic Target for Chagas' Disease Authors: Mcgrath, M.E. / Eakin, A.E. / Engel, J.C. / Mckerrow, J.H. / Craik, C.S. / Fletterick, R.J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1aim.cif.gz | 63.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1aim.ent.gz | 46.1 KB | Display | PDB format |
PDBx/mmJSON format | 1aim.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1aim_validation.pdf.gz | 450.5 KB | Display | wwPDB validaton report |
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Full document | 1aim_full_validation.pdf.gz | 455 KB | Display | |
Data in XML | 1aim_validation.xml.gz | 6.7 KB | Display | |
Data in CIF | 1aim_validation.cif.gz | 9.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ai/1aim ftp://data.pdbj.org/pub/pdb/validation_reports/ai/1aim | HTTPS FTP |
-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 22658.082 Da / Num. of mol.: 1 / Fragment: CATALYTIC DOMAIN / Mutation: 213 STOP Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Gene: RTP / Plasmid: CHEY / Gene (production host): RTP / Production host: Escherichia coli (E. coli) / Strain (production host): DH5ALPHA References: UniProt: P25779, Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases |
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#2: Chemical | ChemComp-ZYA / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.02 Å3/Da / Density % sol: 33.2 % | |||||||||||||||
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Crystal grow | Method: vapor diffusion - hanging drop - seeding / pH: 5.5 Details: PROTEIN WAS CRYSTALLIZED FROM 0.8M NA CITRATE, PH 5.5. THE HANGING DROPS WERE MICRO-SEEDED., vapor diffusion - hanging drop - seeding | |||||||||||||||
Crystal grow | *PLUS Temperature: 18 ℃ / Method: vapor diffusion, hanging drop / PH range low: 7 / PH range high: 5 | |||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 288 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 |
Detector | Type: RIGAKU RAXIS IIC / Detector: IMAGE PLATE / Date: Apr 1, 1995 |
Radiation | Monochromator: NI FILTER / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2→50 Å / Num. obs: 11200 / % possible obs: 91 % / Observed criterion σ(I): -3 / Redundancy: 2.8 % / Rmerge(I) obs: 0.096 / Rsym value: 0.096 / Net I/σ(I): 5.2 |
Reflection shell | Resolution: 2→2.06 Å / Redundancy: 2.4 % / Mean I/σ(I) obs: 2 / Rsym value: 0.179 / % possible all: 89.7 |
Reflection shell | *PLUS % possible obs: 90 % |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: CRUZAIN Resolution: 2→8 Å / Data cutoff high absF: 100000000000 / Data cutoff low absF: 0.001 / Cross valid method: THROUGHOUT / σ(F): 0
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Displacement parameters | Biso mean: 11.2 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2→8 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.1→2.19 Å / Total num. of bins used: 8
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Xplor file |
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Software | *PLUS Name: X-PLOR / Version: 3.1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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