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Yorodumi- PDB-2nw9: Crystal Structure of Tryptophan 2,3-dioxygenase (TDO) from Xantho... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2nw9 | ||||||
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Title | Crystal Structure of Tryptophan 2,3-dioxygenase (TDO) from Xanthomonas campestris in complex with ferrous heme and 6-fluoro-tryptophan. Northeast Structural Genomics Target XcR13 | ||||||
Components | Tryptophan 2,3-dioxygenase | ||||||
Keywords | OXIDOREDUCTASE / all alpha-helical protein / Structural Genomics / PSI-2 / Protein Structure Initiative / Northeast Structural Genomics Consortium / NESG | ||||||
Function / homology | Function and homology information tryptophan catabolic process to acetyl-CoA / tryptophan 2,3-dioxygenase / tryptophan 2,3-dioxygenase activity / tryptophan catabolic process to kynurenine / heme binding / metal ion binding Similarity search - Function | ||||||
Biological species | Xanthomonas campestris pv. campestris (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å | ||||||
Authors | Forouhar, F. / Anderson, J.L.R. / Mowat, C.G. / Bruckmann, C. / Thackray, S.J. / Seetharaman, J. / Ho, C.K. / Ma, L.C. / Cunningham, K. / Janjua, H. ...Forouhar, F. / Anderson, J.L.R. / Mowat, C.G. / Bruckmann, C. / Thackray, S.J. / Seetharaman, J. / Ho, C.K. / Ma, L.C. / Cunningham, K. / Janjua, H. / Zhao, L. / Xiao, R. / Liu, J. / Baran, M.C. / Acton, T.B. / Rost, B. / Montelione, G.T. / Champman, S.K. / Tong, L. / Northeast Structural Genomics Consortium (NESG) | ||||||
Citation | Journal: Proc.Natl.Acad.Sci.Usa / Year: 2007 Title: Molecular insights into substrate recognition and catalysis by tryptophan 2,3-dioxygenase. Authors: Forouhar, F. / Anderson, J.L. / Mowat, C.G. / Vorobiev, S.M. / Hussain, A. / Abashidze, M. / Bruckmann, C. / Thackray, S.J. / Seetharaman, J. / Tucker, T. / Xiao, R. / Ma, L.C. / Zhao, L. / ...Authors: Forouhar, F. / Anderson, J.L. / Mowat, C.G. / Vorobiev, S.M. / Hussain, A. / Abashidze, M. / Bruckmann, C. / Thackray, S.J. / Seetharaman, J. / Tucker, T. / Xiao, R. / Ma, L.C. / Zhao, L. / Acton, T.B. / Montelione, G.T. / Chapman, S.K. / Tong, L. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2nw9.cif.gz | 140.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2nw9.ent.gz | 108.7 KB | Display | PDB format |
PDBx/mmJSON format | 2nw9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/nw/2nw9 ftp://data.pdbj.org/pub/pdb/validation_reports/nw/2nw9 | HTTPS FTP |
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-Related structure data
Related structure data | 2nw7C 2nw8C 2nwbC 1yw0S S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | |
Other databases |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 35731.422 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthomonas campestris pv. campestris (bacteria) Species: Xanthomonas campestris / Strain: pv. campestris / Gene: XCC0432 / Plasmid: BL21 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)+Magic / References: UniProt: Q8PDA8 #2: Chemical | ChemComp-FT6 / | #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 2.53 Å3/Da / Density % sol: 51.4 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.3 Details: 100mM MES, 10% PEG4000, 60mM Manganese chloride, 10mM Sodium dithionite, 8mM 6-fluoro-D/L-tryptophan, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.979 Å |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 20, 2006 / Details: mirrors |
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→26.38 Å / Num. all: 67279 / Num. obs: 67279 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.4 % / Biso Wilson estimate: 15 Å2 / Rmerge(I) obs: 0.086 / Rsym value: 0.066 / Net I/σ(I): 19.97 |
Reflection shell | Resolution: 1.8→1.86 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.609 / Mean I/σ(I) obs: 2.5 / Rsym value: 0.56 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 1YW0 Resolution: 1.8→26.38 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 61158.59 / Data cutoff low absF: 0 / Isotropic thermal model: OVERALL / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber / Details: XtalView was also the program used in refinement
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 51.7096 Å2 / ksol: 0.35712 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.8 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.8→26.38 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.8→1.86 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 10
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