Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Atorvastatin | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ATORVASTATIN | PDB:1HWK | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [1] |
| PDB Sequence |
PRPNEECLLS
463 DAEIIQLVNA473 KHIPAYKLET483 LIETHERGVS493 IRRQLLSKKL503 SEPSSLQYLP 513 YRDYNYSLVM523 GACCENVIGY533 MPIPVGVAGP543 LCLDEKEFQV553 PMATTEGCLV 563 ASTNRGCRAI573 GLGGGASSRV583 LADGMTRGPV593 VRLPRACDSA603 EVKAWLETSE 613 GFAVIKEAFD623 STSRFARLQK633 LHTSIAGRNL643 YIRFQSRSGD653 AMGMNMISKG 663 TEKALSKLHE673 YFPEMQILAV683 SGNYCTDKKP693 AAINWIEGRG703 KSVVCEAVIP 713 AKVVREVLKT723 TTEAMIEVNI733 NKNLVGSAMA743 GSIGGYNAHA753 ANIVTAIYIA 763 CGQDAAQNVG773 SSNCITLMEA783 SGPTNEDLYI793 SCTMPSIEIG803 TVGGGTNLLP 813 QQACLQMLGV823 QGACKDNPGE833 NARQLARIVC843 GTVMAGELSL853 MAALAAGH |
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| Ligand Name: Fluvastatin | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH FLUVASTATIN | PDB:1HWI | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSDAEIIQLV
471 NLETLIETHE489 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 GHL
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| Ligand Name: 3-Hydroxy-3-Methyl-Glutaric Acid | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+ | PDB:1DQA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MAH or .MAH2 or .MAH3 or :3MAH;style chemicals stick;color identity;select .A:559 or .A:735 or .A:751 or .A:752 or .A:755 or .A:853 or .A:857 or .A:862 or .A:866; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+ | PDB:1DQA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:563 or .A:564 or .A:565 or .A:567 or .A:568 or .A:571 or .A:719 or .A:720 or .A:722 or .A:752 or .A:755 or .A:852 or .A:853 or .A:856 or .A:861 or .A:862 or .A:865 or .A:866 or .A:869; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG, COA, AND NADP+ | PDB:1DQA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:590 or .A:625 or .A:626 or .A:627 or .A:628 or .A:651 or .A:652 or .A:653 or .A:654 or .A:655 or .A:656 or .A:657 or .A:658 or .A:659 or .A:661 or .A:690 or .A:691 or .A:767 or .A:770 or .A:805 or .A:806 or .A:807 or .A:808 or .A:826 or .A:827 or .A:831 or .A:832; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG590
2.429
THR625
4.695
SER626
2.488
ARG627
2.928
PHE628
3.473
SER651
3.270
GLY652
3.515
ASP653
2.757
ALA654
3.445
MET655
3.152
GLY656
2.547
MET657
2.864
ASN658
3.003
MET659
3.027
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ROSUVASTATIN (FORMALLY KNOWN AS ZD4522) | PDB:1HWL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
PRPNEECFLS
463 DAEIIQLVNA473 KHIPAYKLET483 LIETHERGVS493 IRRQLLSKKL503 SEPSSLQYLP 513 YRDYNYSLVM523 GACCENVIGY533 MPIPVGVAGP543 LCLDEKEFQV553 PMATTEGCLV 563 ASTNRGCRAI573 GLGGGASSRV583 LADGMTRGPV593 VRLPRACDSA603 EVKAWLETSE 613 GFAVIKEAFD623 STSRFARLQK633 LHTSIAGRNL643 YIRFQSRSGD653 AMGMNMISKG 663 TEKALSKLHE673 YFPEMQILAV683 SGNYCTDKKP693 AAINWIEGRG703 KSVVCEAVIP 713 AKVVREVLKT723 TTEAMIEVNI733 NKNLVGSAMA743 GSIGGYNAHA753 ANIVTAIYIA 763 CGQDAAQNVG773 SSNCITLMEA783 SGPTNEDLYI793 SCTMPSIEIG803 TVGGGTNLLP 813 QQACLQMLGV823 QGACKDNPGE833 NARQLARIVC843 GTVMAGELSL853 MAALAAG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:479 or .A:480 or .A:528 or .A:529 or .A:563 or .A:564 or .A:567 or .A:568 or .A:571 or .A:719 or .A:722; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (S)-3-hydroxy-3-methylglutaryl-CoA | Ligand Info | |||||
| Structure Description | COMPLEX OF CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH HMG-COA | PDB:1DQ9 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
FLSDAEIIQL
470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS500 KKLSEPSSLQ510 YLPYRDYNYS 520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE550 FQVPMATTEG560 CLVASTNRGC 570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC600 DSAEVKAWLE610 TSEGFAVIKE 620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR650 SGDAMGMNMI660 SKGTEKALSK 670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE700 GRGKSVVCEA710 VIPAKVVREV 720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN750 AHAANIVTAI760 YIACGQDAAQ 770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI800 EIGTVGGGTN810 LLPQQACLQM 820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE850 LSLMAALAAG860 HLVKS |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HMG or .HMG2 or .HMG3 or :3HMG;style chemicals stick;color identity;select .A:559 or .A:561 or .A:562 or .A:563 or .A:564 or .A:565 or .A:567 or .A:568 or .A:571 or .A:720 or .A:722 or .A:735 or .A:751 or .A:752 or .A:755 or .A:852 or .A:853 or .A:856 or .A:857 or .A:861 or .A:862 or .A:865; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU559
3.147
CYS561
4.025
LEU562
4.795
VAL563
4.777
ALA564
3.572
SER565
3.130
ASN567
3.181
ARG568
3.298
ARG571
2.583
VAL720
3.262
LYS722
2.891
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| Ligand Name: 7-[4-(4-Fluoro-phenyl)-6-isopropyl-2-(methanesulfonyl-methyl-amino)-pyrimidin-5-YL]-3,5-dihydroxy-heptanoic acid | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ROSUVASTATIN (FORMALLY KNOWN AS ZD4522) | PDB:1HWL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
PRPNEECFLS
463 DAEIIQLVNA473 KHIPAYKLET483 LIETHERGVS493 IRRQLLSKKL503 SEPSSLQYLP 513 YRDYNYSLVM523 GACCENVIGY533 MPIPVGVAGP543 LCLDEKEFQV553 PMATTEGCLV 563 ASTNRGCRAI573 GLGGGASSRV583 LADGMTRGPV593 VRLPRACDSA603 EVKAWLETSE 613 GFAVIKEAFD623 STSRFARLQK633 LHTSIAGRNL643 YIRFQSRSGD653 AMGMNMISKG 663 TEKALSKLHE673 YFPEMQILAV683 SGNYCTDKKP693 AAINWIEGRG703 KSVVCEAVIP 713 AKVVREVLKT723 TTEAMIEVNI733 NKNLVGSAMA743 GSIGGYNAHA753 ANIVTAIYIA 763 CGQDAAQNVG773 SSNCITLMEA783 SGPTNEDLYI793 SCTMPSIEIG803 TVGGGTNLLP 813 QQACLQMLGV823 QGACKDNPGE833 NARQLARIVC843 GTVMAGELSL853 MAALAAG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FBI or .FBI2 or .FBI3 or :3FBI;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Mevinic acid | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH COMPACTIN (ALSO KNOWN AS MEVASTATIN) | PDB:1HW8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
EPRPNEECLS
463 DAEIIQLVNP477 AYKLETLIET487 HERGVSIRRQ497 LLSKKLSEPS507 SLQYLPYRDY 517 NYSLVMGACC527 ENVIGYMPIP537 VGVAGPLCLD547 EKEFQVPMAT557 TEGCLVASTN 567 RGCRAIGLGG577 GASSRVLADG587 MTRGPVVRLP597 RACDSAEVKA607 WLETSEGFAV 617 IKEAFDSTSR627 FARLQKLHTS637 IAGRNLYIRF647 QSRSGDAMGM657 NMISKGTEKA 667 LSKLHEYFPE677 MQILAVSGNY687 CTDKKPAAIN697 WIEGRGKSVV707 CEAVIPAKVV 717 REVLKTTTEA727 MIEVNINKNL737 VGSAMAGSIG747 GYNAHAANIV757 TAIYIACGQD 767 AAQNVGSSNC777 ITLMEASGPT787 NEDLYISCTM797 PSIEIGTVGG807 GTNLLPQQAC 817 LQMLGVQGAC827 KDNPGENARQ837 LARIVCGTVM847 AGELSLMAAL857 AAGH |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .114 or .1142 or .1143 or :3114;style chemicals stick;color identity;select .A:590 or .A:657 or .A:658 or .A:661 or .A:665 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-[4-(4-Fluoro-phenyl)-5-hydroxymethyl-2,6-diisopropyl-pyridin-3-YL]-3,5-dihydroxy-heptanoic acid | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH CERIVASTATIN | PDB:1HWJ | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [1] |
| PDB Sequence |
PRPNEECLQI
451 LSDAEIIQLV471 NAKHIPAYKL481 ETLIETHERG491 VSIRRQLLSK501 KLSEPSSLQY 511 LPYRDYNYSL521 VMGACCENVI531 GYMPIPVGVA541 GPLCLDEKEF551 QVPMATTEGC 561 LVASTNRGCR571 AIGLGGGASS581 RVLADGMTRG591 PVVRLPRACD601 SAEVKAWLET 611 SEGFAVIKEA621 FDSTSRFARL631 QKLHTSIAGR641 NLYIRFQSRS651 GDAMGMNMIS 661 KGTEKALSKL671 HEYFPEMQIL681 AVSGNYCTDK691 KPAAINWIEG701 RGKSVVCEAV 711 IPAKVVREVL721 KTTTEAMIEV731 NINKNLVGSA741 MAGSIGGYNA751 HAANIVTAIY 761 IACGQDAAQN771 VGSSNCITLM781 EASGPTNEDL791 YISCTMPSIE801 IGTVGGGTNL 811 LPQQACLQML821 GVQGACKDNP831 GENARQLARI841 VCGTVMAGEL851 SLMAALAAGH 861
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .116 or .1162 or .1163 or :3116;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Simvastatin acid | Ligand Info | |||||
| Structure Description | COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH SIMVASTATIN | PDB:1HW9 | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [1] |
| PDB Sequence |
PRPNEECKFL
462 SDAEIIQLVN472 AKHIPAYKLE482 TLIETHERGV492 SIRRQLLSKK502 LSEPSSLQYL 512 PYRDYNYSLV522 MGACCENVIG532 YMPIPVGVAG542 PLCLDEKEFQ552 VPMATTEGCL 562 VASTNRGCRA572 IGLGGGASSR582 VLADGMTRGP592 VVRLPRACDS602 AEVKAWLETS 612 EGFAVIKEAF622 DSTSRFARLQ632 KLHTSIAGRN642 LYIRFQSRSG652 DAMGMNMISK 662 GTEKALSKLH672 EYFPEMQILA682 VSGNYCTDKK692 PAAINWIEGR702 GKSVVCEAVI 712 PAKVVREVLK722 TTTEAMIEVN732 INKNLVGSAM742 AGSIGGYNAH752 AANIVTAIYI 762 ACGQDAAQNV772 GSSNCITLME782 ASGPTNEDLY792 ISCTMPSIEI802 GTVGGGTNLL 812 PQQACLQMLG822 VQGACKDNPG832 ENARQLARIV842 CGTVMAGELS852 LMAALAAG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SIM or .SIM2 or .SIM3 or :3SIM;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:565 or .A:735 or .A:751 or .A:752 or .A:755 or .A:853 or .A:856 or .A:857; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid | Ligand Info | |||||
| Structure Description | Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors | PDB:2R4F | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIE or .RIE2 or .RIE3 or :3RIE;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,5r)-7-[2-(4-Fluorophenyl)-4-{[(1s)-2-Hydroxy-1-Phenylethyl]carbamoyl}-5-(1-Methylethyl)-1h-Imidazol-1-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | PDB:3CCZ | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [4] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HI or .5HI2 or .5HI3 or :35HI;style chemicals stick;color identity;select .A:590 or .A:657 or .A:658 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,5r)-7-[1-(4-Fluorophenyl)-3-Isopropyl-4-Oxo-5-Phenyl-4,5-Dihydro-3h-Pyrrolo[2,3-C]quinolin-2-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | PDB:2Q6C | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HR1 or .HR12 or .HR13 or :3HR1;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7-Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3-C]azepin-2-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | PDB:2Q6B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
HEPRPNEECL
449 QILGNAEKGA459 KFLSDAEIIQ469 LVNAKHIPAY479 KLETLIETHE489 RGVSIRRQLL 499 SKKLSEPSSL509 QYLPYRDYNY519 SLVMGACCEN529 VIGYMPIPVG539 VAGPLCLDEK 549 EFQVPMATTE559 GCLVASTNRG569 CRAIGLGGGA579 SSRVLADGMT589 RGPVVRLPRA 599 CDSAEVKAWL609 ETSEGFAVIK619 EAFDSTSRFA629 RLQKLHTSIA639 GRNLYIRFQS 649 RSGDAMGMNM659 ISKGTEKALS669 KLHEYFPEMQ679 ILAVSGNYCT689 DKKPAAINWI 699 EGRGKSVVCE709 AVIPAKVVRE719 VLKTTTEAMI729 EVNINKNLVG739 SAMAGSIGGY 749 NAHAANIVTA759 IYIACGQDAA769 QNVGSSNCIT779 LMEASGPTNE789 DLYISCTMPS 799 IEIGTVGGGT809 NLLPQQACLQ819 MLGVQGACKD829 NPGENARQLA839 RIVCGTVMAG 849 ELSLMAALAA859 GHLVK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HR2 or .HR22 or .HR23 or :3HR2;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:564 or .A:565 or .A:568 or .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:735 or .A:751 or .A:752 or .A:755 or .A:767 or .A:852 or .A:853 or .A:856 or .A:857 or .A:861 or .A:862 or .A:863 or .A:864; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU559
2.780
GLY560
3.245
CYS561
3.335
LEU562
3.388
ALA564
4.289
SER565
2.713
ARG568
3.396
ARG590
2.926
MET657
3.890
SER661
3.154
VAL683
3.086
SER684
2.538
ASN686
3.702
CYS688
4.392
ASP690
2.829
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| Ligand Name: (3r,5r)-7-[5-(Anilinocarbonyl)-3,4-Bis(4-Fluorophenyl)-1-Isopropyl-1h-Pyrrol-2-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors | PDB:2Q1L | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [6] |
| 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .882 or .8822 or .8823 or :3882;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:564 or .A:565 or .A:568 or .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:735 or .A:751 or .A:752 or .A:755 or .A:767 or .A:852 or .A:853 or .A:856 or .A:857 or .A:860 or .A:861; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3r,5r)-7-{3-(4-Fluorophenyl)-1-(1-Methylethyl)-4-Phenyl-5-[(4-Sulfamoylphenyl)carbamoyl]-1h-Pyrrol-2-Yl}-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | PDB:3CDA | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [4] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860 HL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8HI or .8HI2 or .8HI3 or :38HI;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,5r)-7-[2-(4-Fluorophenyl)-5-(1-Methylethyl)-4-(Morpholin-4-Ylsulfonyl)-3-Phenyl-1h-Pyrrol-1-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Hepatoselectivity of Statins: Design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors | PDB:3BGL | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [7] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RID or .RID2 or .RID3 or :3RID;style chemicals stick;color identity;select .A:590 or .A:657 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:767; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3r,5r)-7-{3-[(4-Carbamoylphenyl)sulfamoyl]-4,5-Bis(4-Fluorophenyl)-2-(1-Methylethyl)-1h-Pyrrol-1-Yl}-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | PDB:3CDB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HI or .9HI2 or .9HI3 or :39HI;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:565 or .A:590 or .A:657 or .A:658 or .A:661 or .A:683 or .A:684 or .A:686 or .A:688 or .A:690 or .A:691 or .A:692 or .A:735 or .A:751 or .A:752 or .A:755 or .A:767 or .A:852 or .A:853 or .A:856 or .A:857 or .A:860 or .A:861; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU559
2.789
GLY560
3.174
CYS561
3.718
LEU562
3.808
SER565
3.249
ARG590
2.895
MET657
4.089
ASN658
4.607
SER661
4.506
VAL683
3.479
SER684
2.633
ASN686
3.717
CYS688
4.480
ASP690
2.705
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| Ligand Name: (3r,5r)-7-[3-(Biphenyl-4-Ylcarbamoyl)-2-Ethyl-5,6,7,8-Tetrahydrocyclohepta[b]pyrrol-1(4h)-Yl]-3,5-Dihydroxyheptanoic Acid | Ligand Info | |||||
| Structure Description | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | PDB:3CD5 | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | Yes | [4] |
| PDB Sequence |
EPRPNEECLQ
450 ILGNAEKGAK460 FLSDAEIIQL470 VNAKHIPAYK480 LETLIETHER490 GVSIRRQLLS 500 KKLSEPSSLQ510 YLPYRDYNYS520 LVMGACCENV530 IGYMPIPVGV540 AGPLCLDEKE 550 FQVPMATTEG560 CLVASTNRGC570 RAIGLGGGAS580 SRVLADGMTR590 GPVVRLPRAC 600 DSAEVKAWLE610 TSEGFAVIKE620 AFDSTSRFAR630 LQKLHTSIAG640 RNLYIRFQSR 650 SGDAMGMNMI660 SKGTEKALSK670 LHEYFPEMQI680 LAVSGNYCTD690 KKPAAINWIE 700 GRGKSVVCEA710 VIPAKVVREV720 LKTTTEAMIE730 VNINKNLVGS740 AMAGSIGGYN 750 AHAANIVTAI760 YIACGQDAAQ770 NVGSSNCITL780 MEASGPTNED790 LYISCTMPSI 800 EIGTVGGGTN810 LLPQQACLQM820 LGVQGACKDN830 PGENARQLAR840 IVCGTVMAGE 850 LSLMAALAAG860 HLVKS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7HI or .7HI2 or .7HI3 or :37HI;style chemicals stick;color identity;select .A:559 or .A:560 or .A:561 or .A:562 or .A:564 or .A:565 or .A:568 or .A:735 or .A:751 or .A:752 or .A:755 or .A:852 or .A:853 or .A:856 or .A:857 or .A:861 or .A:862 or .A:863 or .A:864; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural mechanism for statin inhibition of HMG-CoA reductase. Science. 2001 May 11;292(5519):1160-4. | ||||
| REF 2 | 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. | ||||
| REF 3 | Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylca... J Med Chem. 2008 Jan 10;51(1):31-45. | ||||
| REF 4 | 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. | ||||
| REF 5 | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4531-7. | ||||
| REF 6 | Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4538-44. | ||||
| REF 7 | Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1151-6. | ||||
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