Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T53585 | Target Info | |||
| Target Name | HMG-CoA reductase (HMGCR) | ||||
| Synonyms | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | ||||
| Target Type | Successful Target | ||||
| Gene Name | HMGCR | ||||
| Biochemical Class | CH-OH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||
| Canonical SMILES | CC(C)N1C(=C(C(=C1C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CCC(CC(CC(=O)O)O)O | ||||
| InChI | 1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1 | ||||
| InChIKey | VZMMUQFHUUOVEM-KAYWLYCHSA-N | ||||
| PubChem Compound ID | 11753476 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2Q1L Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [1] |
| PDB Sequence |
AKFLSDAEII
468 QLVNAIETHE489 RGVSIRRQLL499 SKKLSEPSSL509 QYLPYRDYNY519 SLVMGACCEN 529 VIGYMPIPVG539 VAGPLCLDEK549 EFQVPMATTE559 GCLVASTNRG569 CRAIGLGGGA 579 SSRVLADGMT589 RGPVVRLPRA599 CDSAEVKAWL609 ETSEGFAVIK619 EAFDSTSRFA 629 RLQKLHTSIA639 GRNLYIRFQS649 RSGDAMGMNM659 ISKGTEKALS669 KLHEYFPEMQ 679 ILAVSGNYCT689 DKKPAAINWI699 EGRGKSVVCE709 AVIPAKVVRE719 VLKTTTEAMI 729 EVNINKNLVG739 SAMAGSIGGY749 NAHAANIVTA759 IYIACGQDAA769 QNVGSSNCIT 779 LMEASGPTNE789 DLYISCTMPS799 IEIGTVGGGT809 NLLPQQACLQ819 MLGVQGACKD 829 NPGENARQLA839 RIVCGTVMAG849 ELSLMAALAA859 GH
|
|||||
|
|
GLU559
2.680
GLY560
3.720
CYS561
3.186
LEU562
3.557
ALA564
4.464
SER565
2.709
ARG568
3.630
ARG590
2.829
MET657
3.989
SER661
3.120
VAL683
3.427
SER684
2.583
ASN686
3.594
CYS688
4.318
|
|||||
| PDB ID: 3CD7 Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [2] |
| PDB Sequence |
AKFLSDAEII
468 QLVNAIETHE489 RGVSIRRQLL499 SKKLSEPSSL509 QYLPYRDYNY519 SLVMGACCEN 529 VIGYMPIPVG539 VAGPLCLDEK549 EFQVPMATTE559 GCLVASTNRG569 CRAIGLGGGA 579 SSRVLADGMT589 RGPVVRLPRA599 CDSAEVKAWL609 ETSEGFAVIK619 EAFDSTSRFA 629 RLQKLHTSIA639 GRNLYIRFQS649 RSGDAMGMNM659 ISKGTEKALS669 KLHEYFPEMQ 679 ILAVSGNYCT689 DKKPAAINWI699 EGRGKSVVCE709 AVIPAKVVRE719 VLKTTTEAMI 729 EVNINKNLVG739 SAMAGSIGGY749 NAHAANIVTA759 IYIACGQDAA769 QNVGSSNCIT 779 LMEASGPTNE789 DLYISCTMPS799 IEIGTVGGGT809 NLLPQQACLQ819 MLGVQGACKD 829 NPGENARQLA839 RIVCGTVMAG849 ELSLMAALAA859 GH
|
|||||
|
|
GLU559
2.680
GLY560
3.720
CYS561
3.186
LEU562
3.557
ALA564
4.464
SER565
2.709
ARG568
3.630
ARG590
2.829
MET657
3.989
SER661
3.120
VAL683
3.427
SER684
2.583
ASN686
3.594
CYS688
4.318
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4538-44. | ||||
| REF 2 | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme A reductase. J Med Chem. 2008 Jul 10;51(13):3804-13. | ||||
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