Cell Reactant:
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)
Syringe Reactant:
BDBM24419
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
09/17/08
ΔG°:
-10.6±n/a (kcal/mole)
pH:
7.2±n/a
Temperature:
303.15±n/a (K)
ΔHobs :
-8.9±n/a (kJ/mole)
Corrected for ΔHioniz:
no
ΔS° :
0.01±n/a (kJ/mole-K)
Citation
 Cywin, CLSarver, RWKlunder, JMBills, EHoermann, MBolton, GBratton, LDBrickwood, JRCaspers, NLDavid, EDunbar, JBGrob, PMSchwartz, RHarris, MSPauletti, DHutchings, RHBarringer, KJKennedy, RMShih, CKLarsen, SDPavlovsky, ASorge, CLErickson, DAPfefferkorn, JAJoseph, DPBainbridge, GHattox, 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:
BDBM24419
Synonyms:
(3R,5R)-7-[2-(4-fluorophenyl)-4-({[3-(2-fluorophenyl)phenyl]methyl}carbamoyl)-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid | Imidazole Series 1 Compound, 6
Type:
Small organic molecule
Emp. Form.:
C33H35F2N3O5
Mol. Mass.:
591.6449
SMILES:
CC(C)c1c(nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)C(=O)NCc1cccc(c1)-c1ccccc1F |r|
Structure:
Search PDB for entries with ligand similarity: