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- PDB-4bnu: 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: 4bnu | ||||||
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Title | Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 2-phenyl-4-(1,2,4- triazol-4-yl)quinazoline at 2.0A 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 | ![]() | 356.1 KB | Display | ![]() |
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PDB format | ![]() | 292.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.2 MB | Display | ![]() |
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Full document | ![]() | 1.3 MB | Display | |
Data in XML | ![]() | 37 KB | Display | |
Data in CIF | ![]() | 51.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4afnC ![]() 4ag3C ![]() 4bntSC ![]() 4bnvC ![]() 4bnwC ![]() 4bnxC ![]() 4bnyC ![]() 4bnzC ![]() 4bo0C ![]() 4bo1C ![]() 4bo2C ![]() 4bo3C ![]() 4bo4C ![]() 4bo5C ![]() 4bo6C ![]() 4bo7C ![]() 4bo8C ![]() 4bo9C 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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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: Water | ChemComp-HOH / | Nonpolymer details | 9KQ: THE LIGAND 2-PHENYL-4-(1,2,4-TRIAZOL-4-YL)QUINAZOLINE IS BOUND AT THE INTERFACES BETWEEN ...9KQ: THE LIGAND 2-PHENYL-4-(1,2,4-TRIAZOL-4-YL)QUINAZOLIN | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 1.99 Å3/Da / Density % sol: 38.15 % / Description: NONE |
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Crystal grow | pH: 6.5 Details: 0.1 M SODIUM CACODYLATE PH 6.5, 1 M TRI-SODIUM CITRATE, 1 MM 2-PHENYL-4-(1,2, 4-TRIAZOL-4-YL)QUINAZOLINE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 25, 2012 / Details: MIRRORS |
Radiation | Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9763 Å / Relative weight: 1 |
Reflection | Resolution: 2→37.49 Å / Num. obs: 60483 / % possible obs: 98.7 % / Observed criterion σ(I): -3 / Redundancy: 4 % / Biso Wilson estimate: 19.9 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 6.2 |
Reflection shell | Resolution: 2→2.05 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2 / % possible all: 95.8 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4BNT CHAIN A Resolution: 2→37.52 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.936 / SU B: 10.351 / SU ML: 0.139 / Cross valid method: THROUGHOUT / ESU R: 0.214 / ESU R Free: 0.182 / 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: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 35.906 Å2
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Refinement step | Cycle: LAST / Resolution: 2→37.52 Å
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Refine LS restraints |
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