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- PDB-4j3f: Crystal Structure of FabI from F. tularensis in complex with nove... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4j3f | ||||||
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Title | Crystal Structure of FabI from F. tularensis in complex with novel inhibitors based on the benzimidazole scaffold. | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Rossmann Fold / Reductase / NADH / reduction / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | ![]() enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Mehboob, S. / Boci, T. / Brubaker, L. / Santarsiero, B.D. / Johnson, M.E. | ||||||
![]() | ![]() Title: Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI). Authors: Mehboob, S. / Song, J. / Hevener, K.E. / Su, P.C. / Boci, T. / Brubaker, L. / Truong, L. / Mistry, T. / Deng, J. / Cook, J.L. / Santarsiero, B.D. / Ghosh, A.K. / Johnson, M.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 431.8 KB | Display | ![]() |
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PDB format | ![]() | 353.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 3 MB | Display | ![]() |
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Full document | ![]() | 3.1 MB | Display | |
Data in XML | ![]() | 91 KB | Display | |
Data in CIF | ![]() | 125.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4j1nC ![]() 4j4tC ![]() 3uicS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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3 | ![]()
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4 | ![]()
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6 | ![]()
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper:
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Components
-Protein , 1 types, 8 molecules ABCDEFGH
#1: Protein | Mass: 30006.561 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: Schu4 / Gene: fabI, FTT_0782 / Plasmid: pET15b / Production host: ![]() ![]() References: UniProt: Q5NGQ3, enoyl-[acyl-carrier-protein] reductase (NADH) |
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-Non-polymers , 6 types, 1358 molecules ![](data/chem/img/1JT.gif)
![](data/chem/img/NAD.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/NAD.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/ACT.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-1JT / #3: Chemical | ChemComp-NAD / #4: Chemical | ChemComp-GOL / #5: Chemical | ChemComp-ACT / #6: Chemical | ChemComp-NA / #7: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.22 Å3/Da / Density % sol: 44.71 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 4.8 Details: 0.15M Sodium acetate, 2.5M ammonium sulfate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 20, 2012 |
Radiation | Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.978 Å / Relative weight: 1 |
Reflection | Resolution: 1.85→20 Å / Num. obs: 178885 / % possible obs: 99 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 13 % / Rmerge(I) obs: 0.066 / Net I/σ(I): 29.5 |
Reflection shell | Resolution: 1.85→1.96 Å / Redundancy: 1.1 % / Rmerge(I) obs: 0.195 / Mean I/σ(I) obs: 9.85 / % possible all: 90.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3UIC Resolution: 1.85→19.79 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.116 / SU ML: 0.066 / Cross valid method: THROUGHOUT / ESU R: 0.124 / ESU R Free: 0.111 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 13.728 Å2
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Refinement step | Cycle: LAST / Resolution: 1.85→19.79 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.853→1.901 Å / Total num. of bins used: 20
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