Reaction Details  Report a problem with these data
Cell Reactant:
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)
Syringe Reactant:
BDBM24435
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
2008-09-17
ΔG°:
-10.6±n/a (kcal/mole)
pH:
7.2000±n/a
Temperature:
303.1500±n/a (K)
ΔHobs :
-7.9±n/a (kJ/mole)
Corrected for ΔHioniz:
no
ΔS° :
0.01±n/a (kJ/mole-K)
Citation
 Sarver, RW; Cywin, CL; Klunder, JM; Bills, E; Bolton, G; Hoermann, M; Bratton, LD; Brickwood, JR; David, E; Caspers, NL; Grob, PM; Dunbar, JB; Schwartz, R; Harris, MS; Pauletti, D; Hutchings, RH; Barringer, KJ; Kennedy, RM; Shih, CK; Larsen, SD; Sorge, CL; Pavlovsky, A; Erickson, DA; Pfefferkorn, JA; Bainbridge, G; Joseph, DP; 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 | HMG-CoA Reductase | HMG-CoA reductase (HMGR) | HMDH_HUMAN | HMGCR | 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)
Type:
Enzyme
Mol. Mass.:
97477.10
Organism:
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:
BDBM24435
Synonyms:
(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-(propan-2-yl)-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid | Pyrrole Series 5 Compound, 22
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: