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Cell Reactant:
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)
Syringe Reactant:
BDBM18372
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
09/17/08
ΔG°:
-10.8±n/a (kcal/mole)
pH:
7.2±n/a
Temperature:
303.15±n/a (K)
ΔHobs :
-13.2±n/a (kJ/mole)
Corrected for ΔHioniz:
no
ΔS° :
-0.01±n/a (kJ/mole-K)
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 Chem 51:3804-13 (2008) [PubMed] Article
Cell React
Source:
HMGR was expressed as an N-terminal His6 protein truncated from amino acid 441-875 with the mutation M485I in the Escherichia coli.
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:
MLSRLFRMHGLFVASHPWEVIVGTVTLTICMMSMNMFTGNNKICGWNYECPKFEEDVLSSDIIILTITRCIAILYIYFQFQNLRQLGSKYILGIAGLFTIFSSFVFSTVVIHFLDKELTGLNEALPFFLLLIDLSRASTLAKFALSSNSQDEVRENIARGMAILGPTFTLDALVECLVIGVGTMSGVRQLEIMCCFGCMSVLANYFVFMTFFPACVSLVLELSRESREGRPIWQLSHFARVLEEEENKPNPVTQRVKMIMSLGLVLVHAHSRWIADPSPQNSTADTSKVSLGLDENVSKRIEPSVSLWQFYLSKMISMDIEQVITLSLALLLAVKYIFFEQTETESTLSLKNPITSPVVTQKKVPDNCCRREPMLVRNNQKCDSVEEETGINRERKVEVIKPLVAETDTPNRATFVVGNSSLLDTSSVLVTQEPEIELPREPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLMETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVKSHMIHNRSKINLQDLQGACTKKTA
Syringe React
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:
BDBM18372
Synonyms:
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid | CHEMBL1496 | Ros | Rosuvastatin | US9102656, Rosuvastatin | ZD4522
Type:
Small organic molecule
Emp. Form.:
C22H28FN3O6S
Mol. Mass.:
481.538
SMILES:
CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r|