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Yorodumi- PDB-1n5l: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINAS... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1n5l | ||||||
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Title | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE CRYSTALLIZED IN SODIUM MALONATE, AFTER CATALYSIS IN THE CRYSTAL (2.3 A RESOLUTION) | ||||||
Components | THYMIDYLATE KINASE | ||||||
Keywords | TRANSFERASE / TRANSFERASE (ATP:TMP PHOSPHOTRANSFERASE) / KINASE | ||||||
Function / homology | Function and homology information TMP metabolic process / dUDP biosynthetic process / dTMP kinase / thymidylate kinase activity / dTDP biosynthetic process / dTTP biosynthetic process / phosphorylation / GTP binding / magnesium ion binding / protein homodimerization activity ...TMP metabolic process / dUDP biosynthetic process / dTMP kinase / thymidylate kinase activity / dTDP biosynthetic process / dTTP biosynthetic process / phosphorylation / GTP binding / magnesium ion binding / protein homodimerization activity / ATP binding / metal ion binding / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 2.3 Å | ||||||
Authors | Fioravanti, E. / Haouz, A. / Ursby, T. / Munier-Lehmann, H. / Delarue, M. / Bourgeois, D. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2003 Title: Mycobacterium tuberculosis Thymidylate Kinase: Structural Studies of Intermediates along the Reaction Pathway Authors: Fioravanti, E. / Haouz, A. / Ursby, T. / Munier-Lehmann, H. / Delarue, M. / Bourgeois, D. #1: Journal: Acta Crystallogr.,Sect.D / Year: 2002 Title: Cryo-Photolysis of Caged Compounds: A Technique for Trapping Intermediate States in Protein Crystals Authors: Ursby, T. / Weik, M. / Fioravanti, E. / Delarue, M. / Goeldner, M. / Bourgeois, D. #2: Journal: J.Mol.Biol. / Year: 2001 Title: X-Ray Structure of Tmp Kinase from Mycobacterium Tuberculosis Complexed with Tmp at 1.95 A Resolution Authors: Li De La Sierra, I. / Munier-Lehmann, H. / Gilles, A.M. / Barzu, O. / Delarue, M. #3: Journal: Acta Crystallogr.,Sect.D / Year: 2000 Title: Crystallization and Preliminary X-Ray Analysis of the Thymidylate Kinase from Mycobacterium Tuberculosis Authors: Li DE La Sierra, I. / Munier-Lehmann, H. / Gilles, A.M. / Barzu, O. / Delarue, M. | ||||||
History |
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Remark 600 | HETEROGEN HOH molecules 140 and 141 were both named 140 in the paper because they occupy the same ...HETEROGEN HOH molecules 140 and 141 were both named 140 in the paper because they occupy the same site in the 2 monomers (A and B), in order to make an easier comparison of the active sites. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1n5l.cif.gz | 93 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1n5l.ent.gz | 70 KB | Display | PDB format |
PDBx/mmJSON format | 1n5l.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/n5/1n5l ftp://data.pdbj.org/pub/pdb/validation_reports/n5/1n5l | HTTPS FTP |
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-Related structure data
Related structure data | 1n5iC 1n5jC 1n5kSC S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Details | The asymmetric unit contains the functional dimer. |
-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 22662.525 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Plasmid: PET22B / Production host: Escherichia coli (E. coli) References: UniProt: O05891, UniProt: P9WKE1*PLUS, dTMP kinase |
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-Non-polymers , 6 types, 211 molecules
#2: Chemical | #3: Chemical | ChemComp-TMP / | #4: Chemical | ChemComp-MG / | #5: Chemical | ChemComp-TYD / | #6: Chemical | ChemComp-DPO / | #7: 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: 2.64 Å3/Da / Density % sol: 53.12 % |
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Crystal grow | Temperature: 293 K Method: vapor diffusion, hanging drop, streak seeding, soaking pH: 6 Details: 1.4 M sodium malonate, 2% PEG 2000, 0.1 M MES pH 6.0, 2 mM b-mercaptoethanol, 25 mM magnesium acetate, soaking in 30 mM ATP, VAPOR DIFFUSION, HANGING DROP, STREAK SEEDING, SOAKING |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.936 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 7, 2001 |
Radiation | Monochromator: silicon / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.936 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→19.76 Å / Num. all: 21648 / Num. obs: 21648 / % possible obs: 99.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 6.9 % / Biso Wilson estimate: 41 Å2 / Rsym value: 0.107 / Net I/σ(I): 4.6 |
Reflection shell | Resolution: 2.3→2.42 Å / Redundancy: 7.2 % / Mean I/σ(I) obs: 1.9 / Num. unique all: 2977 / Rsym value: 0.381 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: OTHER Starting model: PDB ENTRY 1N5K Resolution: 2.3→19.76 Å / Rfactor Rfree error: 0.009 / Data cutoff high absF: 1848944.31 / Data cutoff high rms absF: 1848944.31 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: Monomer A contains the apo-structure. Monomer B contains the TDP-Mg++-ADP complex.
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 63.1841 Å2 / ksol: 0.34923 e/Å3 | ||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 35.9 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.3→19.76 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.44 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 6
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Xplor file |
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