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Yorodumi- PDB-3ivx: Crystal structure of pantothenate synthetase in complex with 2-(2... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3ivx | ||||||
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Title | Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | ||||||
Components | Pantothenate synthetase | ||||||
Keywords | LIGASE / pantothenate synthetase / Mycobacterium tuberculosis / fragment-based lead discovery / ATP-binding / Magnesium / Metal-binding / Nucleotide-binding / Pantothenate biosynthesis | ||||||
Function / homology | Function and homology information beta-alanine metabolic process / pantoate-beta-alanine ligase (AMP-forming) / pantoate-beta-alanine ligase activity / pantothenate biosynthetic process / manganese ion binding / magnesium ion binding / ATP binding / metal ion binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.73 Å | ||||||
Authors | Silvestre, H.L. / Hung, A.W. / Wen, S. / Ciulli, A. / Blundell, T.L. / Abell, C. | ||||||
Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2009 Title: Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Authors: Hung, A.W. / Silvestre, H.L. / Wen, S. / Ciulli, A. / Blundell, T.L. / Abell, C. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3ivx.cif.gz | 132.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3ivx.ent.gz | 103.4 KB | Display | PDB format |
PDBx/mmJSON format | 3ivx.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3ivx_validation.pdf.gz | 1.3 MB | Display | wwPDB validaton report |
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Full document | 3ivx_full_validation.pdf.gz | 1.3 MB | Display | |
Data in XML | 3ivx_validation.xml.gz | 30.5 KB | Display | |
Data in CIF | 3ivx_validation.cif.gz | 44.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/iv/3ivx ftp://data.pdbj.org/pub/pdb/validation_reports/iv/3ivx | HTTPS FTP |
-Related structure data
Related structure data | 3imcC 3imeC 3imgC 3isjC 3iubC 3iueC 3ivcC 3ivgC 3cowS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-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
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 31571.178 Da / Num. of mol.: 2 / Fragment: UNP residues 1-301 / Mutation: T2A, E77G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: H37Rv / Gene: MT3707, MTCY07H7B.20, panC, Rv3602c / Plasmid: pET30a / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta 2 References: UniProt: P0A5R0, UniProt: P9WIL5*PLUS, pantoate-beta-alanine ligase (AMP-forming) |
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-Non-polymers , 5 types, 537 molecules
#2: Chemical | #3: Chemical | ChemComp-EOH / #4: Chemical | ChemComp-EDO / #5: Chemical | #6: 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: 2.21 Å3/Da / Density % sol: 44.25 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 12-14% PEG3000, 100-150 mM Li2SO4, 100 mM imidazole, 2-4% v/v ethanol, 5-10% v/v glycerol and 20 mM MgCl2., pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 0.99 Å |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 18, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.99 Å / Relative weight: 1 |
Reflection | Resolution: 1.73→80 Å / Num. obs: 57120 / % possible obs: 99.2 % / Redundancy: 3.6 % / Biso Wilson estimate: 22.6 Å2 / Rmerge(I) obs: 0.072 / Net I/σ(I): 11.5 |
Reflection shell | Resolution: 1.73→1.82 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.575 / Mean I/σ(I) obs: 2 / Num. unique all: 27876 / % possible all: 97.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3COW Resolution: 1.73→33.845 Å
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Refinement step | Cycle: LAST / Resolution: 1.73→33.845 Å
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