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- PDB-1csr: Alpha-fluoro acid and alpha-fluoro amide analogs of acetyl-coa as... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1csr | ||||||
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Title | Alpha-fluoro acid and alpha-fluoro amide analogs of acetyl-coa as inhibitors of of citrate synthase: effect of pka matching on binding affinity and hydrogen bond length | ||||||
![]() | CITRATE SYNTHASE | ||||||
![]() | OXO-ACID-LYASE | ||||||
Function / homology | ![]() citrate (Si)-synthase / The tricarboxylic acid cycle / citrate synthase activity / citrate (Si)-synthase activity / citrate metabolic process / tricarboxylic acid cycle / carbohydrate metabolic process / mitochondrial matrix / mitochondrion Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Usher, K.C. / Remington, S.J. | ||||||
![]() | ![]() Title: alpha-Fluoro acid and alpha-fluoro amide analogs of acetyl-CoA as inhibitors of citrate synthase: effect of pKa matching on binding affinity and hydrogen bond length. Authors: Schwartz, B. / Drueckhammer, D.G. / Usher, K.C. / Remington, S.J. #1: ![]() Title: A Very Short Hydrogen Bond Provides Only Moderate Stabilization of an Enzyme-Inhibitor Complex of Citrate Synthase Authors: Usher, K.C. / Remington, S.J. / Martin, D.P. / Drueckhammer, D.G. #2: ![]() Title: Proposed Mechanism for the Condensation Reaction of Citrate Synthase: 1.9-Angstroms Structure of the Ternary Complex with Oxaloacetate and Carboxymethyl Coenzyme A Authors: Karpusas, M. / Branchaud, B. / Remington, S.J. #3: ![]() Title: Crystal Structure Analysis and Molecular Model of a Complex of Citrate Synthase with Oxaloacetate and S-Acetonyl-Coenzyme A Authors: Wiegand, G. / Remington, S. / Deisenhofer, J. / Huber, R. #4: ![]() Title: Crystallographic Refinement and Atomic Models of Two Different Forms of Citrate Synthase at 2.7 And 1.7 Angstroms Resolution Authors: Remington, S. / Wiegand, G. / Huber, R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 102.4 KB | Display | ![]() |
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PDB format | ![]() | 77.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 460 KB | Display | ![]() |
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Full document | ![]() | 474.6 KB | Display | |
Data in XML | ![]() | 11.8 KB | Display | |
Data in CIF | ![]() | 17.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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1 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 48174.934 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
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#2: Chemical | ChemComp-OAA / |
#3: Chemical | ChemComp-FAM / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.44 Å3/Da / Density % sol: 49.51 % | |||||||||||||||
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Crystal grow | *PLUS pH: 6 / Method: vapor diffusion | |||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction source | Wavelength: 1.54 |
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Detector | Type: RIGAKU RAXIS II / Detector: IMAGE PLATE / Date: Dec 15, 1994 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Redundancy: 1.7 % / Rmerge(I) obs: 0.077 |
Reflection | *PLUS Highest resolution: 1.7 Å / Lowest resolution: 25 Å / Num. obs: 38748 / % possible obs: 75 % / Num. measured all: 67827 / Rmerge(I) obs: 0.077 |
Reflection shell | *PLUS Highest resolution: 1.7 Å / Lowest resolution: 2 Å / % possible obs: 52 % |
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Processing
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Refinement | Resolution: 1.7→25 Å / σ(F): 0 /
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Refinement step | Cycle: LAST / Resolution: 1.7→25 Å
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Refine LS restraints |
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Software | *PLUS Name: TNT / Classification: refinement | ||||||||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.7 Å | ||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |