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 | Coenzyme A | Ligand Info | |||
| Canonical SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O | ||||
| InChI | 1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 | ||||
| InChIKey | RGJOEKWQDUBAIZ-IBOSZNHHSA-N | ||||
| PubChem Compound ID | 87642 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1DQA COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+ | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSDAEIIQLV
471 NAKHIPAYKL481 ETLIETHERG491 VSIRRQLLSK501 KLSEPSSLQY511 LPYRDYNYSL 521 VMGACCENVI531 GYMPIPVGVA541 GPLCLDEKEF551 QVPMATTEGC561 LVASTNRGCR 571 AIGLGGGASS581 RVLADGMTRG591 PVVRLPRACD601 SAEVKAWLET611 SEGFAVIKEA 621 FDSTSRFARL631 QKLHTSIAGR641 NLYIRFQSRS651 GDAMGMNMIS661 KGTEKALSKL 671 HEYFPEMQIL681 AVSGNYCTDK691 KPAAINWIEG701 RGKSVVCEAV711 IPAKVVREVL 721 KTTTEAMIEV731 NINKNLVGSA741 MAGSIGGYNA751 HAANIVTAIY761 IACGQDAAQN 771 VGSSNCITLM781 EASGPTNEDL791 YISCTMPSIE801 IGTVGGGTNL811 LPQQACLQML 821 GVQGACKDNP831 GENARQLARI841 VCGTVMAGEL851 SLMAALAAGH861 LVKSHMIHN |
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GLU559
3.369
GLY560
4.446
CYS561
3.874
LEU562
3.384
VAL563
4.744
ALA564
3.632
SER565
2.735
ASN567
2.987
ARG568
2.964
ARG571
3.319
GLU719
4.997
VAL720
3.263
|
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| PDB ID: 1DQ8 COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG AND COA | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
PREPRPNEEC
448 LQIKFLSDAE466 IIQLVNAKHI476 PAYKLETLIE486 THERGVSIRR496 QLLSKKLSEP 506 SSLQYLPYRD516 YNYSLVMGAC526 CENVIGYMPI536 PVGVAGPLCL546 DEKEFQVPMA 556 TTEGCLVAST566 NRGCRAIGLG576 GGASSRVLAD586 GMTRGPVVRL596 PRACDSAEVK 606 AWLETSEGFA616 VIKEAFDSTS626 RFARLQKLHT636 SIAGRNLYIR646 FQSRSGDAMG 656 MNMISKGTEK666 ALSKLHEYFP676 EMQILAVSGN686 YCTDKKPAAI696 NWIEGRGKSV 706 VCEAVIPAKV716 VREVLKTTTE726 AMIEVNINKN736 LVGSAMAGSI746 GGYNAHAANI 756 VTAIYIACGQ766 DAAQNVGSSN776 CITLMEASGP786 TNEDLYISCT796 MPSIEIGTVG 806 GGTNLLPQQA816 CLQMLGVQGA826 CKDNPGENAR836 QLARIVCGTV846 MAGELSLMAA 856 LAAGHLV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of the catalytic portion of human HMG-CoA reductase: insights into regulation of activity and catalysis. EMBO J. 2000 Mar 1;19(5):819-30. | ||||
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