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Structure paper

TitleStructural mechanism for statin inhibition of HMG-CoA reductase.
Journal, issue, pagesScience, Vol. 292, Page 1160-1164, Year 2001
Publish dateJan 9, 2001 (structure data deposition date)
AuthorsE S Istvan / J Deisenhofer /
PubMed AbstractHMG-CoA (3-hydroxy-3-methylglutaryl-coenzyme A) reductase (HMGR) catalyzes the committed step in cholesterol biosynthesis. Statins are HMGR inhibitors with inhibition constant values in the nanomolar ...HMG-CoA (3-hydroxy-3-methylglutaryl-coenzyme A) reductase (HMGR) catalyzes the committed step in cholesterol biosynthesis. Statins are HMGR inhibitors with inhibition constant values in the nanomolar range that effectively lower serum cholesterol levels and are widely prescribed in the treatment of hypercholesterolemia. We have determined structures of the catalytic portion of human HMGR complexed with six different statins. The statins occupy a portion of the binding site of HMG-CoA, thus blocking access of this substrate to the active site. Near the carboxyl terminus of HMGR, several catalytically relevant residues are disordered in the enzyme-statin complexes. If these residues were not flexible, they would sterically hinder statin binding.
External linksScience / PubMed:11349148
MethodsX-ray diffraction
Resolution2.1 - 2.33 Å
Structure data

PDB-1hw8:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH COMPACTIN (ALSO KNOWN AS MEVASTATIN)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-1hw9:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH SIMVASTATIN
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-1hwi:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH FLUVASTATIN
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-1hwj:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH CERIVASTATIN
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-1hwk:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ATORVASTATIN
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-1hwl:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ROSUVASTATIN (FORMALLY KNOWN AS ZD4522)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-114:
(3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-HOH:
WATER

ChemComp-SIM:
Simvastatin acid / medication*YM

ChemComp-115:
(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

ChemComp-116:
7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID

ChemComp-117:
7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID / medication*YM

ChemComp-FBI:
7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID / medication*YM

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / protein-inhibitor complex

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