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- PDB-4bo5: Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4bo5 | ||||||
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Title | Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with N-(2-chlorophenyl)-4- pyrrol-1-yl-1,3,5-triazin-2-amine at 2.6A resolution | ||||||
![]() | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE FABG | ||||||
![]() | OXIDOREDUCTASE / ROSSMANN FOLD / FATTY ACID BIOSYNTHESIS | ||||||
Function / homology | ![]() 3-oxoacyl-[acyl-carrier-protein] reductase / 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity / fatty acid elongation / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / NAD binding / NADP binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Cukier, C.D. / Schnell, R. / Lindqvist, Y. / Schneider, G. | ||||||
![]() | ![]() Title: Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa Authors: Cukier, C.D. / Hope, A. / Elamin, A. / Moynie, L. / Schnell, R. / Schach, S. / Kneuper, H. / Singh, M. / Naismith, J. / Lindqvist, Y. / Gray, D. / Schneider, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 340.5 KB | Display | ![]() |
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PDB format | ![]() | 279.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.5 MB | Display | ![]() |
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Full document | ![]() | 1.5 MB | Display | |
Data in XML | ![]() | 34.4 KB | Display | |
Data in CIF | ![]() | 46.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4afnC ![]() 4ag3C ![]() 4bntC ![]() 4bnuC ![]() 4bnvC ![]() 4bnwSC ![]() 4bnxC ![]() 4bnyC ![]() 4bnzC ![]() 4bo0C ![]() 4bo1C ![]() 4bo2C ![]() 4bo3C ![]() 4bo4C ![]() 4bo6C ![]() 4bo7C ![]() 4bo8C ![]() 4bo9C 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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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper:
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Components
#1: Protein | Mass: 28167.961 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: O54438, 3-oxoacyl-[acyl-carrier-protein] reductase #2: Chemical | #3: Chemical | ChemComp-NI / | #4: Water | ChemComp-HOH / | Nonpolymer details | 36P: THE LIGAND N-(2-CHLOROPHENYL)-4-PYRROL-1-YL-1,3,5-TRIAZIN- 2-AMINE IS BOUND AT THE INTERFACES ...36P: THE LIGAND N-(2-CHLOROPHEN | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.92 Å3/Da / Density % sol: 35.86 % / Description: LIGAND-FREE PDB |
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Crystal grow | pH: 5.5 Details: 0.1 M BIS-TRIS PH 5.5, 0.1 M AMMONIUM ACETATE, 17% (W/V) PEG10000, 1MM N-(2-CHLOROPHENYL)- 4-PYRROL-1-YL-1,3,5-TRIAZIN-2-AMINE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Sep 29, 2012 / Details: MIRRORS |
Radiation | Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9762 Å / Relative weight: 1 |
Reflection | Resolution: 2.6→37.11 Å / Num. obs: 27278 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 3.5 % / Biso Wilson estimate: 27.5 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 7.3 |
Reflection shell | Resolution: 2.6→2.72 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 2.5 / % possible all: 99.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4BNW Resolution: 2.6→37.14 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.903 / SU B: 23.184 / SU ML: 0.238 / Cross valid method: THROUGHOUT / ESU R Free: 0.34 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 38.942 Å2
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Refinement step | Cycle: LAST / Resolution: 2.6→37.14 Å
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