Reaction Details | |||
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Cell Reactant: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) | ||
Syringe Reactant: | BDBM24433 | ||
Meas. Tech.: | Isothermal Titration Calorimetry | ||
Entry Date: | 09/17/08 | ||
ΔG°: | -45.6± (kJ/mole) | ||
pH: | 7.2±n/a | ||
Log10Kb: | 7.84± n/a | ||
Temperature: | 303.15±n/a (K) | ||
ΔH° : | n/a | ||
ΔHobs : | -47.7± (kJ/mole) | ||
Ionic Strength: | n/a | ||
no | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | n/a | ||
ΔS° : | -0.0069± (kJ/mole-K) | ||
Comments: | n/a | ||
Citation | Cywin, CL; Sarver, RW; Klunder, JM; Bills, E; Hoermann, M; Bolton, G; Bratton, LD; Brickwood, JR; Caspers, NL; David, E; Dunbar, JB; Grob, PM; Schwartz, R; Harris, MS; Pauletti, D; Hutchings, RH; Barringer, KJ; Kennedy, RM; Shih, CK; Larsen, SD; Pavlovsky, A; Sorge, CL; Erickson, DA; Pfefferkorn, JA; Joseph, DP; Bainbridge, G; Hattox, SE Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme A reductase. J Med Chem51:3804-13 (2008) [PubMed] Article | ||
More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) | |||
Source: | HMGR was expressed as an N-terminal His6 protein truncated from amino acid 441-875 with the mutation M485I in the Escherichia coli. | ||
Purity: | n/a | ||
Prep. Method: | Protein was purified via Ni-affinity and gel filtration chromatography. | ||
Name: | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | ||
Synonyms: | 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase | 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA) | HMDH_HUMAN | HMG-CoA Reductase | HMG-CoA reductase (HMGR) | HMGCR | ||
Type: | Enzyme | ||
Mol. Mass.: | 97477.10 | ||
Organism: | Homo sapiens (Human) | ||
Description: | P04035 | ||
Residue: | 888 | ||
Sequence: |
| ||
BDBM24433 | |||
Source: | n/a | ||
Purity: | n/a | ||
Prep. Method: | To minimize heat of dilution effects resulting from differences in buffer composition between ligand and protein, ligands were dissolved in dialysate buffer from the final step in the HMGR purification. | ||
Name | BDBM24433 | ||
Synonyms: | (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-methyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid | Pyrrole Series 5 Compound, 20 | ||
Type | Small organic molecule | ||
Emp. Form. | C31H30F2N2O5 | ||
Mol. Mass. | 548.5771 | ||
SMILES | Cn1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c(c1C(=O)Nc1ccccc1)-c1ccc(F)cc1)-c1ccc(F)cc1 |r| | ||
Structure |
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