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- PDB-3st6: Structure of a M. tuberculosis Synthase, MbtI, in Complex with an... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3st6 | ||||||
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Title | Structure of a M. tuberculosis Synthase, MbtI, in Complex with an Isochorismate Analogue Inhibitor | ||||||
![]() | Isochorismate synthase/isochorismate-pyruvate lyase mbtI | ||||||
![]() | ISOMERASE/ISOMERASE INHIBITOR / Structural Genomics / TB Structural Genomics Consortium / TBSGC / mixed alpha/beta fold / salicylate synthase / chorismate binding / ISOMERASE-ISOMERASE INHIBITOR complex | ||||||
Function / homology | ![]() isochorismate lyase / isochorismate pyruvate lyase activity / catechol-containing siderophore biosynthetic process / isochorismate synthase / isochorismate synthase activity / oxo-acid-lyase activity / salicylic acid biosynthetic process / cellular response to iron ion starvation / chorismate mutase / chorismate mutase activity ...isochorismate lyase / isochorismate pyruvate lyase activity / catechol-containing siderophore biosynthetic process / isochorismate synthase / isochorismate synthase activity / oxo-acid-lyase activity / salicylic acid biosynthetic process / cellular response to iron ion starvation / chorismate mutase / chorismate mutase activity / response to host immune response / tryptophan biosynthetic process / magnesium ion binding / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Chi, G. / Bulloch, E.M.M. / Manos-Turvey, A. / Payne, R.J. / Lott, J.S. / TB Structural Genomics Consortium (TBSGC) | ||||||
![]() | ![]() Title: Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis Authors: Chi, G. / Manos-Turvey, A. / O'Connor, P.D. / Johnston, J.M. / Evans, G.L. / Baker, E.N. / Payne, R.J. / Lott, J.S. / Bulloch, E.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 351.1 KB | Display | ![]() |
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PDB format | ![]() | 280.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 476.7 KB | Display | ![]() |
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Full document | ![]() | 502.2 KB | Display | |
Data in XML | ![]() | 69.6 KB | Display | |
Data in CIF | ![]() | 100.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3rv6C ![]() 3rv7C ![]() 3rv8C ![]() 3rv9C ![]() 3vehC ![]() 2g5fS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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3 | ![]()
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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 48811.238 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q7D785, UniProt: P9WFX1*PLUS, Lyases; Carbon-carbon lyases; Oxo-acid-lyases, isochorismate synthase #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.48 Å3/Da / Density % sol: 50.4 % |
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Crystal grow | Temperature: 278 K / Method: vapor diffusion, sitting drop / pH: 5.7 Details: 17% PEG 6000, malic acid/KOH, pH 5.7, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 13, 2011 |
Radiation | Monochromator: Two Si111 Crystals / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.542 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→29.36 Å / Num. obs: 243093 / % possible obs: 97.4 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 2 / Biso Wilson estimate: 26.04 Å2 |
Reflection shell | Resolution: 1.6→1.69 Å / Mean I/σ(I) obs: 1 / % possible all: 94.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2G5F Resolution: 1.75→29.36 Å / Cor.coef. Fo:Fc: 0.9354 / Cor.coef. Fo:Fc free: 0.9212 / Occupancy max: 1 / Occupancy min: 0.5 / Isotropic thermal model: Anisotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 2 / Stereochemistry target values: Engh & Huber
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Displacement parameters | Biso max: 121.82 Å2 / Biso mean: 32.81 Å2 / Biso min: 8.21 Å2
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Refine analyze | Luzzati coordinate error obs: 0.28 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.75→29.36 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.75→1.79 Å / Total num. of bins used: 20
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