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Yorodumi- PDB-1css: ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-COA AS... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1css | ||||||
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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 | ||||||
Components | CITRATE SYNTHASE | ||||||
Keywords | OXO-ACID-LYASE | ||||||
Function / homology | Function and homology information 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 | Gallus gallus (chicken) | ||||||
Method | X-RAY DIFFRACTION / Resolution: 1.7 Å | ||||||
Authors | Usher, K.C. / Remington, S.J. | ||||||
Citation | Journal: Biochemistry / Year: 1995 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: Journal: Biochemistry / Year: 1994 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: Journal: Biochemistry / Year: 1990 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: Journal: J.Mol.Biol. / Year: 1984 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: Journal: J.Mol.Biol. / Year: 1982 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: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1css.cif.gz | 102 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1css.ent.gz | 76.8 KB | Display | PDB format |
PDBx/mmJSON format | 1css.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1css_validation.pdf.gz | 503.7 KB | Display | wwPDB validaton report |
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Full document | 1css_full_validation.pdf.gz | 518.4 KB | Display | |
Data in XML | 1css_validation.xml.gz | 11.8 KB | Display | |
Data in CIF | 1css_validation.cif.gz | 18.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/cs/1css ftp://data.pdbj.org/pub/pdb/validation_reports/cs/1css | HTTPS FTP |
-Related structure data
-Links
-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) Gallus gallus (chicken) / Organ: HEART / Tissue: MUSCLE / References: UniProt: P23007, EC: 4.1.3.7 |
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#2: Chemical | ChemComp-OAA / |
#3: Chemical | ChemComp-FCX / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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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: XUONG-HAMLIN MULTIWIRE / Detector: AREA DETECTOR / 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: 1.8 % / Rmerge(I) obs: 0.044 |
Reflection | *PLUS Highest resolution: 1.7 Å / Lowest resolution: 25 Å / Num. obs: 44220 / % possible obs: 86 % / Observed criterion σ(I): 0 / Num. measured all: 77964 / Rmerge(I) obs: 0.044 |
Reflection shell | *PLUS Highest resolution: 1.7 Å / Lowest resolution: 2 Å / % possible obs: 74 % |
-Processing
Software | Name: TNT / Classification: refinement | ||||||||||||||||||||||||||||||
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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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