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Yorodumi- PDB-1hnn: CRYSTAL STRUCTURE OF HUMAN PNMT COMPLEXED WITH SK&F 29661 AND ADO... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1hnn | ||||||
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Title | CRYSTAL STRUCTURE OF HUMAN PNMT COMPLEXED WITH SK&F 29661 AND ADOHCY(SAH) | ||||||
Components | PHENYLETHANOLAMINE N-METHYLTRANSFERASE | ||||||
Keywords | TRANSFERASE / methyltransferase / adrenaline synthesis / S-adenosyl methionine | ||||||
Function / homology | Function and homology information phenylethanolamine N-methyltransferase / phenylethanolamine N-methyltransferase activity / epinephrine biosynthetic process / Catecholamine biosynthesis / catecholamine biosynthetic process / methylation / cytosol Similarity search - Function | ||||||
Biological species | Homo sapiens (human) | ||||||
Method | X-RAY DIFFRACTION / MIR / Resolution: 2.4 Å | ||||||
Authors | Martin, J.L. / Begun, J. / McLeish, M.J. / Caine, J.M. / Grunewald, G.L. | ||||||
Citation | Journal: Structure / Year: 2001 Title: Getting the adrenaline going: crystal structure of the adrenaline-synthesizing enzyme PNMT. Authors: Martin, J.L. / Begun, J. / McLeish, M.J. / Caine, J.M. / Grunewald, G.L. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1hnn.cif.gz | 119.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1hnn.ent.gz | 92.3 KB | Display | PDB format |
PDBx/mmJSON format | 1hnn.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1hnn_validation.pdf.gz | 983.3 KB | Display | wwPDB validaton report |
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Full document | 1hnn_full_validation.pdf.gz | 999.6 KB | Display | |
Data in XML | 1hnn_validation.xml.gz | 24.7 KB | Display | |
Data in CIF | 1hnn_validation.cif.gz | 33.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/hn/1hnn ftp://data.pdbj.org/pub/pdb/validation_reports/hn/1hnn | HTTPS FTP |
-Related structure data
Similar structure data |
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-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 30887.982 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PNMT / Production host: Escherichia coli (E. coli) References: UniProt: P11086, phenylethanolamine N-methyltransferase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.38 Å3/Da / Density % sol: 63.6 % | |||||||||||||||
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: PEG 6K, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K | |||||||||||||||
Crystal grow | *PLUS | |||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 Å |
Detector | Type: RIGAKU RAXIS IIC / Detector: IMAGE PLATE / Date: Feb 14, 1997 / Details: Yale mirrors |
Radiation | Monochromator: Ni filter / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→38.48 Å / Num. all: 38545 / Num. obs: 34845 / % possible obs: 90.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.7 % / Biso Wilson estimate: 43.5 Å2 / Rmerge(I) obs: 0.051 / Net I/σ(I): 18.9 |
Reflection shell | Resolution: 2.3→2.38 Å / Redundancy: 1.6 % / Rmerge(I) obs: 0.274 / Mean I/σ(I) obs: 2.1 / % possible all: 54 |
Reflection | *PLUS Lowest resolution: 50 Å |
Reflection shell | *PLUS % possible obs: 54 % |
-Processing
Software |
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Refinement | Method to determine structure: MIR / Resolution: 2.4→38.48 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 444544.74 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh and Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 30.19 Å2 / ksol: 0.319 e/Å3 | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 45 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.4→38.48 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.4→2.55 Å / Rfactor Rfree error: 0.017 / Total num. of bins used: 6
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Xplor file |
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Software | *PLUS Name: CNS / Version: 0.9 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Lowest resolution: 50 Å / σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.231 / Rfactor Rfree: 0.272 / Rfactor Rwork: 0.23 | ||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 45 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.367 / % reflection Rfree: 10.4 % / Rfactor Rwork: 0.352 |