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- PDB-6ahe: Crystal structure of enoyl-ACP reductase from Acinetobacter bauma... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6ahe | ||||||
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Title | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and AFN-1252 | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | ||||||
![]() | OXIDOREDUCTASE / Fabi / Acinetobacter baumannii / NAD / AFN-1252 / 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 | ![]() ![]() ![]() | ||||||
![]() | Rani, S.T. / Nataraj, V. / Laxminarasimhan, A. / Thomas, A. / Krishnamurthy, N. | ||||||
![]() | ![]() Title: Ternary complex formation of AFN-1252 with Acinetobacter baumannii FabI and NADH: Crystallographic and biochemical studies. Authors: Rao, N.K. / Nataraj, V. / Ravi, M. / Panchariya, L. / Palai, K. / Talapati, S.R. / Lakshminarasimhan, A. / Ramachandra, M. / Antony, T. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 212.3 KB | Display | ![]() |
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PDB format | ![]() | 170.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4zjuS 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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Unit cell |
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Components
#1: Protein | Mass: 28660.746 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: ATCC 19606 / AUCC 669 / Gene: NC_009085.1 / Plasmid: pET 28a-AbFabI plasmid / Cell (production host): DE3 / Production host: ![]() ![]() References: UniProt: A0A2J1CZK4, UniProt: D0CAD5*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-NAD / #3: Chemical | ChemComp-0WE / #4: 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: 50.35 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion / pH: 6.5 / Details: 0.1M MES pH 6.5, 100mM NaCl, 5% PEG3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 15, 2018 |
Radiation | Monochromator: Mirrors / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.29→87.67 Å / Num. obs: 51845 / % possible obs: 99.4 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.059 / Net I/σ(I): 11.2 |
Reflection shell | Resolution: 2.29→2.36 Å / Redundancy: 6.5 % / Rmerge(I) obs: 0.357 / Mean I/σ(I) obs: 2 / Num. unique obs: 4194 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4zju Resolution: 2.29→79.74 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.933 / SU B: 10.723 / SU ML: 0.247 / Cross valid method: THROUGHOUT / ESU R: 0.345 / ESU R Free: 0.257 / 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 57.115 Å2
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Refinement step | Cycle: 1 / Resolution: 2.29→79.74 Å
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Refine LS restraints |
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