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- PDB-4nz9: Crystal Structure of FabI from S. aureus in complex with a novel ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4nz9 | ||||||
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Title | Crystal Structure of FabI from S. aureus in complex with a novel benzimidazole inhibitor | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADPH] | ||||||
![]() | oxidoreductase/oxidoreductase inhibitor / Rossman Fold / Reductase / NADPH / Reduction / oxidoreductase-oxidoreductase inhibitor complex | ||||||
Function / homology | ![]() : / enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Mehboob, S. / Johnson, M.E. / Santarsiero, B.D. | ||||||
![]() | ![]() Title: To be published Authors: Mehboob, S. / Truong, L. / Santarsiero, B.D. / 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 | ![]() | 115.2 KB | Display | ![]() |
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PDB format | ![]() | 88.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3uicS 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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Unit cell |
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Components
#1: Protein | Mass: 30569.650 Da / Num. of mol.: 2 / Fragment: Enoyl reductase / Mutation: wild type Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q2FI66, UniProt: A0A0H2XIJ1*PLUS, enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.26 Å3/Da / Density % sol: 45.66 % |
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Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.2M Lithium sulfate, 40% PEG400, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 18, 2013 |
Radiation | Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.12 Å / Relative weight: 1 |
Reflection | Resolution: 2.18→20 Å / Num. obs: 29318 / % possible obs: 99 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 7.8 % / Biso Wilson estimate: 32.3 Å2 / Rmerge(I) obs: 0.147 / Net I/σ(I): 12.07 |
Reflection shell | Resolution: 2.18→2.31 Å / % possible all: 93.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3UIC Resolution: 2.3→19.84 Å / Cor.coef. Fo:Fc: 0.908 / Cor.coef. Fo:Fc free: 0.864 / SU B: 8.109 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R: 0.401 / ESU R Free: 0.272 / 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: 26.635 Å2
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Refinement step | Cycle: LAST / Resolution: 2.3→19.84 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.359 Å / Total num. of bins used: 20
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