Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T11211 | Target Info | |||
| Target Name | Androgen receptor (AR) | ||||
| Synonyms | Testosterone receptor; Nuclear receptor subfamily 3 group C member 4; NR3C4; Dihydrotestosterone receptor; DHTR | ||||
| Target Type | Successful Target | ||||
| Gene Name | AR | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Testosterone | Ligand Info | |||||
| Structure Description | Crystal structure of human androgen receptor ligand binding domain in complex with testosterone | PDB:2AM9 | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [1] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHTQ919 |
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LEU701
3.806
LEU704
3.457
ASN705
2.662
LEU707
3.967
GLY708
4.007
GLN711
4.137
TRP741
3.863
MET742
3.752
MET745
3.519
VAL746
4.006
MET749
3.590
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Liothyronine | Ligand Info | |||||
| Structure Description | Androgen receptor with small molecule | PDB:2PIV | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHT
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Flufenamic acid | Ligand Info | |||||
| Structure Description | AR LBD with small molecule | PDB:2PIX | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHT
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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 .FLF or .FLF2 or .FLF3 or :3FLF;style chemicals stick;color identity;select .A:673 or .A:723 or .A:724 or .A:727 or .A:826 or .A:829 or .A:830 or .A:833 or .A:834 or .A:837; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Hydroxyflutamide | Ligand Info | |||||
| Structure Description | Crystal structure of T877A-AR-LBD bound with co-regulator peptide | PDB:4OHA | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [3] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSA760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIASCSRRFY857 QLTKLLDSVQ867 PIARELHQFA877 FDLLIKSHMV 887 SVDFPEMMAE897 IISVQVPKIL907 SGKVKPIYFH917 TQ
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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 .HFT or .HFT2 or .HFT3 or :3HFT;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:899; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.932
LEU704
3.218
ASN705
2.649
LEU707
3.797
GLY708
3.885
GLN711
3.053
TRP741
4.598
MET742
3.625
MET745
2.774
VAL746
3.037
MET749
3.375
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Dihydrotestosterone | Ligand Info | |||||
| Structure Description | Crystal structure of DHT-bound androgen receptor in complex with the first motif of steroid receptor coactivator 3 | PDB:3L3X | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [4] |
| PDB Sequence |
SQPIFLNVLE
678 AIEPGVVCAG688 HDNNQPDSFA698 ALLSSLNELG708 ERQLVHVVKW718 AKALPGFRNL 728 HVDDQMAVIQ738 YSWMGLMVFA748 MGWRSFTNVN758 SRMLYFAPDL768 VFNEYRMHKS 778 RMYSQCVRMR788 HLSQEFGWLQ798 ITPQEFLCMK808 ALLLFSIIPV818 DGLKNQKFFD 828 ELRMNYIKEL838 DRIIACKRKN848 PTSCSRRFYQ858 LTKLLDSVQP868 IARELHQFTF 878 DLLIKSHMVS888 VDFPEMMAEI898 ISVQVPKILS908 GKVKPIYFHT918 |
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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 .DHT or .DHT2 or .DHT3 or :3DHT;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.806
LEU704
3.373
ASN705
2.688
LEU707
3.922
GLY708
4.063
GLN711
3.282
TRP741
4.184
MET742
3.775
MET745
3.675
VAL746
3.960
MET749
3.610
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Minoxidil | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with minoxidil | PDB:4K7A | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [5] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 AMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIASCSRRF856 YQLTKLLDSV866 QPIARELHQF876 TFDLLIKSHM 886 VSVDFPEMMA896 EIISVQVPKI906 LSGKVKPIYF916 HT
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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 .MXD or .MXD2 or .MXD3 or :3MXD;style chemicals stick;color identity;select .A:793 or .A:796 or .A:797 or .A:857 or .A:858 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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| Ligand Name: Fludrocortisone | Ligand Info | |||||
| Structure Description | Structural basis for the glucocorticoid response in a mutant human androgen receptor (ARccr) derived from an androgen-independent prostate cancer | PDB:1GS4 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [6] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LHSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRSCS853 RRFYQLTKLL863 DSVQPIAREL873 HQFAFDLLIK 883 SHMVSVDFPE893 MMAEIISVQV903 PKILSGKVKP913 IYFH
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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 .ZK5 or .ZK52 or .ZK53 or :3ZK5;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:889 or .A:891 or .A:895 or .A:899; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS701
2.886
LEU704
3.402
ASN705
3.070
LEU707
3.638
GLY708
3.861
GLN711
3.119
TRP741
3.727
MET742
3.944
MET745
3.763
VAL746
3.884
MET749
3.931
ARG752
2.825
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| Ligand Name: GTx-024 | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-22 | PDB:3RLJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
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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 .RLJ or .RLJ2 or .RLJ3 or :3RLJ;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.824
LEU704
3.163
ASN705
2.593
LEU707
3.800
GLY708
3.645
GLN711
3.437
GLN738
3.545
TRP741
3.311
MET742
3.481
MET745
3.233
VAL746
3.212
MET749
3.382
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| Ligand Name: 99mTc-DI-DD3B6/22-80B3 | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-24 | PDB:3B65 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
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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 .3B6 or .3B62 or .3B63 or :33B6;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.903
LEU704
3.221
ASN705
2.728
LEU707
3.721
GLY708
3.633
GLN711
3.545
GLN738
3.449
TRP741
3.269
MET742
3.581
MET745
3.517
VAL746
3.870
MET749
3.266
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| Ligand Name: PK1 | Ligand Info | |||||
| Structure Description | Structure of ar lbd with activator peptide and sarm inhibitor 2 | PDB:3V4A | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [9] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACTSCSRR855 FYQLTKLLDS865 VQPIARELHQ875 FTFDLLIKSH 885 MVSVDFPEMM895 AEIISVQVPK905 ILSGKVKPIY915 FHTQ
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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 .PK1 or .PK12 or .PK13 or :3PK1;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.979
LEU704
3.513
ASN705
3.042
LEU707
3.756
GLY708
3.683
GLN711
4.635
TRP741
3.866
MET742
3.424
MET745
3.490
VAL746
3.625
MET749
3.833
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| Ligand Name: Tiratricol | Ligand Info | |||||
| Structure Description | Androgen receptor LBD with small molecule | PDB:2PIT | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [2] |
| PDB Sequence |
CQPIFLNVLE
678 AIEPGVVCAG688 HDNNQPDSFA698 ALLSSLNELG708 ERQLVHVVKW718 AKALPGFRNL 728 HVDDQMAVIQ738 YSWMGLMVFA748 MGWRSFTNVN758 SRMLYFAPDL768 VFNEYRMHKS 778 RMYSQCVRMR788 HLSQEFGWLQ798 ITPQEFLCMK808 ALLLFSIIPV818 DGLKNQKFFD 828 ELRMNYIKEL838 DRIIACKRKN848 PTSCSRRFYQ858 LTKLLDSVQP868 IARELHQFTF 878 DLLIKSHMVS888 VDFPEMMAEI898 ISVQVPKILS908 GKVKPIYFHT918 |
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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 .4HY or .4HY2 or .4HY3 or :34HY;style chemicals stick;color identity;select .A:671 or .A:673 or .A:723 or .A:724 or .A:727 or .A:829 or .A:830 or .A:833 or .A:834 or .A:837 or .A:840; 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: N-formylmethionine | Ligand Info | |||||
| Structure Description | Crystal Structure of Homodimeric Androgen Receptor Ligand-Binding Domain bound to DHT and LxxLL peptide | PDB:5JJM | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [10] |
| PDB Sequence |
ECQPIFLNVL
677 EAIEPGVVCA687 GHDNNQPDSF697 AALLSSLNEL707 GERQLVHVVK717 WAKALPGFRN 727 LHVDDQMAVI737 QYSWMGLMVF747 AMGWRSFTNV757 NSRMLYFAPD767 LVFNEYRMHK 777 SRMYSQCVRM787 RHLSQEFGWL797 QITPQEFLCM807 KALLLFSIIP817 VDGLKNQKFF 827 DELRMNYIKE837 LDRIIACKRK847 NPTSCSRRFY857 QLTKLLDSVQ867 PIARELHQFT 877 FDLLIKSHMV887 SVDFPEMMAE897 IISVQVPKIL907 SGKVKPIYFH917 TQ |
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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 .FME or .FME2 or .FME3 or :3FME;style chemicals stick;color identity;select .A:839 or .A:843 or .A:846 or .A:847 or .A:848 or .A:849 or .A:852; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: LGD-2226 | Ligand Info | |||||
| Structure Description | The Crystal Structure of Ligand-binding Domain (LBD) of human Androgen Receptor in Complex with a selective modulator LGD2226 | PDB:2HVC | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| PDB Sequence |
CQPIFLNVLE
678 AIEPGVVCAG688 HDNNQPDSFA698 ALLSSLNELG708 ERQLVHVVKW718 AKALPGFRNL 728 HVDDQMAVIQ738 YSWMGLMVFA748 MGWRSFTNVN758 SRMLYFAPDL768 VFNEYRMHKS 778 RMYSQCVRMR788 HLSQEFGWLQ798 ITPQEFLCMK808 ALLLFSIIPV818 DGLKNQKFFD 828 ELRMNYIKEL838 DRIIACKRKN848 PTSCSRRFYQ858 LTKLLDSVQP868 IARELHQFTF 878 DLLIKSHMVS888 VDFPEMMAEI898 ISVQVPKILS908 GKVKPIYFHT918 |
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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 .LGD or .LGD2 or .LGD3 or :3LGD;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:891 or .A:895 or .A:899; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.390
LEU704
2.992
ASN705
2.771
LEU707
3.756
GLY708
3.563
GLN711
2.586
TRP741
3.687
MET742
3.367
MET745
3.460
VAL746
3.220
MET749
3.660
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| Ligand Name: [3H]methyltrienolone | Ligand Info | |||||
| Structure Description | Crystal structure of the human androgen receptor ligand binding domain bound with an androgen receptor NH2-terminal peptide, AR20-30, and R1881 | PDB:1XOW | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIATSCSRRF856 YQLTKLLDSV866 QPIARELHQF876 TFDLLIKSHM 886 VSVDFPEMMA896 EIISVQVPKI906 LSGKVKPIYF916 HTQ
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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 .R18 or .R182 or .R183 or :3R18;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.594
LEU704
3.124
ASN705
2.738
LEU707
3.801
GLY708
4.132
GLN711
3.250
TRP741
4.327
MET742
3.729
MET745
3.753
VAL746
4.190
MET749
3.398
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Andarine | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-4 | PDB:3B68 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
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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 .B68 or .B682 or .B683 or :3B68;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:739 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:902 or .A:903 or .A:906; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
4.114
LEU704
3.060
ASN705
2.630
LEU707
3.652
GLY708
3.618
GLN711
2.576
GLN738
3.120
TYR739
4.712
TRP741
3.329
MET742
3.265
MET745
2.932
VAL746
3.094
MET749
2.897
ARG752
3.099
|
|||||
| Ligand Name: 2-Chloro-4-(((1R,2R)-2-hydroxy-2-methylcyclopentyl)amino)-3-methylbenzonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of a Selective Androgen Receptor Modulator Bound to the Ligand Binding Domain of the Human Androgen Receptor | PDB:5CJ6 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [13] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACPTSCSR854 RFYQLTKLLD864 SVQPIARELH874 QFTFDLLIKS 884 HMVSVDFPEM894 MAEIISVQVP904 KILSGKVKPI914 YFHT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .51Y or .51Y2 or .51Y3 or :351Y;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
3.618
LEU704
3.326
ASN705
2.641
LEU707
3.527
GLY708
3.878
GLN711
3.447
TRP741
4.226
MET742
3.769
MET745
3.630
VAL746
4.076
MET749
3.709
|
|||||
| Ligand Name: 4-[4-(3-Fluoro-2-Methoxyphenyl)-1,3-Thiazol-2-Yl]morpholine | Ligand Info | |||||
| Structure Description | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | PDB:8E1A | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [14] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFAFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHTQ919 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3E0 or .3E02 or .3E03 or :33E0;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:899; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.021
LEU704
3.271
ASN705
3.042
LEU707
3.522
GLY708
3.821
GLN711
3.769
TRP741
4.796
MET742
3.657
MET745
3.407
VAL746
3.797
MET749
3.324
|
|||||
| Ligand Name: (5s,8r,9s,10s,13r,14s,17s)-13-{2-[(3,5-Difluorobenzyl)oxy]ethyl}-17-Hydroxy-10-Methylhexadecahydro-3h-Cyclopenta[a]phenanthren-3-One | Ligand Info | |||||
| Structure Description | Crystal structure of human androgen receptor ligand-binding domain in complex with EM-5744 | PDB:2PNU | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [15] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACTSCSR854 RFYQLTKLLD864 SVQPIARELH874 QFTFDLLIKS 884 HMVSVDFPEM894 MAEIISVQVP904 KILSGKVKPI914 YFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ENM or .ENM2 or .ENM3 or :3ENM;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:712 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903 or .A:906; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
3.971
LEU704
3.352
ASN705
2.729
LEU707
3.833
GLY708
3.977
GLN711
4.235
LEU712
3.860
GLN738
3.299
TRP741
3.349
MET742
3.645
MET745
3.745
VAL746
4.878
MET749
3.405
ARG752
2.873
|
|||||
| Ligand Name: 4-[(4r)-4-(4-Hydroxyphenyl)-3,4-Dimethyl-2,5-Dioxoimidazolidin-1-Yl]-2-(Trifluoromethyl)benzonitrile | Ligand Info | |||||
| Structure Description | Structure of ar lbd with activator peptide and sarm inhibitor 1 | PDB:3V49 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [9] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACTSCSRR855 FYQLTKLLDS865 VQPIARELHQ875 FTFDLLIKSH 885 MVSVDFPEMM895 AEIISVQVPK905 ILSGKVKPIY915 FHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PK0 or .PK02 or .PK03 or :3PK0;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.075
LEU704
3.480
ASN705
3.344
LEU707
3.727
GLY708
3.513
GLN711
4.419
TRP741
3.624
MET742
3.338
MET745
3.234
VAL746
3.197
MET749
3.410
|
|||||
| Ligand Name: Tetrahydrogestrinone | Ligand Info | |||||
| Structure Description | Crystal structure of human androgen receptor ligand binding domain in complex with tetrahydrogestrinone | PDB:2AMB | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRTSCS853 RRFYQLTKLL863 DSVQPIAREL873 HQFTFDLLIK 883 SHMVSVDFPE893 MMAEIISVQV903 PKILSGKVKP913 IYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .17H or .17H2 or .17H3 or :317H;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:899; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
3.706
LEU704
3.181
ASN705
2.769
LEU707
3.672
GLY708
4.080
GLN711
4.203
TRP741
3.590
MET742
3.773
MET745
3.641
VAL746
4.046
MET749
3.488
|
|||||
| Ligand Name: 2-Chloro-4-[(3s,3as,4s)-4-Hydroxy-3-Methoxy-3a,4,5,6-Tetrahydro-3h-Pyrrolo[1,2-B]pyrazol-2-Yl]-3-Methylbenzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of Androgen Receptor in complex with the ligand | PDB:4QL8 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [16] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACCSRRFY857 QLTKLLDSVQ867 PIARELHQFT877 FDLLIKSHMV 887 SVDFPEMMAE897 IISVQVPKIL907 SGKVKPIYFH917
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JAD or .JAD2 or .JAD3 or :3JAD;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:899; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.118
LEU704
3.313
ASN705
2.640
LEU707
3.611
GLY708
3.932
GLN711
3.827
TRP741
3.480
MET742
3.661
MET745
3.480
VAL746
3.858
MET749
3.605
|
|||||
| Ligand Name: 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile | Ligand Info | |||||
| Structure Description | Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives | PDB:5T8J | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [17] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77T or .77T2 or .77T3 or :377T;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile | Ligand Info | |||||
| Structure Description | Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives | PDB:5T8E | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [17] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .77U or .77U2 or .77U3 or :377U;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.103
LEU704
3.287
ASN705
2.902
LEU707
3.539
GLY708
3.899
GLN711
3.430
TRP741
4.038
MET742
3.744
MET745
3.724
VAL746
3.976
MET749
3.890
|
|||||
| Ligand Name: (R)-3-bromo-2-hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With R-3 | PDB:2AX9 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [18] |
| PDB Sequence |
IFLNVLEAIE
681 PGVVCAGHDN691 NQPDSFAALL701 SSLNELGERQ711 LVHVVKWAKA721 LPGFRNLHVD 731 DQMAVIQYSW741 MGLMVFAMGW751 RSFTNVNSRM761 LYFAPDLVFN771 EYRMHKSRMY 781 SQCVRMRHLS791 QEFGWLQITP801 QEFLCMKALL811 LFSIIPVDGL821 KNQKFFDELR 831 MNYIKELDRI841 IACSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD879 LLIKSHMVSV 889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BHM or .BHM2 or .BHM3 or :3BHM;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S-3-(4-Fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Crystal Structure Of The Androgen Receptor Ligand Binding Domain W741L Mutant In Complex With S-1 | PDB:2AX8 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [18] |
| PDB Sequence |
IFLNVLEAIE
681 PGVVCAGHDN691 NQPDSFAALL701 SSLNELGERQ711 LVHVVKWAKA721 LPGFRNLHVD 731 DQMAVIQYSL741 MGLMVFAMGW751 RSFTNVNSRM761 LYFAPDLVFN771 EYRMHKSRMY 781 SQCVRMRHLS791 QEFGWLQITP801 QEFLCMKALL811 LFSIIPVDGL821 KNQKFFDELR 831 MNYIKELDRI841 IACSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD879 LLIKSHMVSV 889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FHM or .FHM2 or .FHM3 or :3FHM;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.031
LEU704
3.199
ASN705
2.665
LEU707
3.727
GLY708
4.119
GLN711
2.598
GLN738
4.164
LEU741
3.600
MET742
3.522
MET745
2.858
VAL746
3.128
MET749
2.919
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[(2r,3s)-3-[(3,4-Dihydroxyphenyl)methyl]-2-Methylbutyl]benzene-1,2-Diol | Ligand Info | |||||
| Structure Description | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | PDB:3ZQT | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [19] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHTQ919 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30Z or .30Z2 or .30Z3 or :330Z;style chemicals stick;color identity;select .A:672 or .A:673 or .A:723 or .A:724 or .A:727 or .A:829 or .A:830 or .A:833 or .A:834 or .A:837 or .A:840; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2,4-Dichlorophenyl)methylsulfanylmethyl]benzoic Acid | Ligand Info | |||||
| Structure Description | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | PDB:2YLP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [19] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .056 or .0562 or .0563 or :3056;style chemicals stick;color identity;select .A:673 or .A:712 or .A:713 or .A:716 or .A:720 or .A:723 or .A:724 or .A:727 or .A:730 or .A:733 or .A:734 or .A:737 or .A:738 or .A:825 or .A:826 or .A:829 or .A:830 or .A:833 or .A:834 or .A:837 or .A:894 or .A:898; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE673
3.565
LEU712
4.360
VAL713
4.997
VAL716
3.403
LYS720
3.888
PRO723
3.702
GLY724
4.143
ASN727
2.705
VAL730
3.278
GLN733
3.469
MET734
3.422
|
|||||
| Ligand Name: 3-[1-[2-(4-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid | Ligand Info | |||||
| Structure Description | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | PDB:2YLQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [19] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YLQ or .YLQ2 or .YLQ3 or :3YLQ;style chemicals stick;color identity;select .A:673 or .A:723 or .A:724 or .A:727 or .A:826 or .A:829 or .A:830 or .A:832 or .A:833 or .A:834 or .A:837; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-(4-Methylphenoxy)ethyl]-2-(2-phenoxyethylsulfanyl)benzimidazole | Ligand Info | |||||
| Structure Description | TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | PDB:2YLO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [19] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHTQ919 |
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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 .YLO or .YLO2 or .YLO3 or :3YLO;style chemicals stick;color identity;select .A:673 or .A:722 or .A:723 or .A:724 or .A:725 or .A:726 or .A:727 or .A:826 or .A:829 or .A:830 or .A:833 or .A:834 or .A:837; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole | Ligand Info | |||||
| Structure Description | Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzoimidazole derivatives. | PDB:4HLW | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIATSCSRR855 FYQLTKLLDS865 VQPIARELHQ875 FTFDLLIKSH 885 MVSVDFPEMM895 AEIISVQVPK905 ILSGKVKPIY915 FHTQ
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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 .17W or .17W2 or .17W3 or :317W;style chemicals stick;color identity;select .A:672 or .A:673 or .A:723 or .A:724 or .A:727 or .A:830 or .A:833 or .A:834 or .A:837 or .A:840; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: S-Nitrosocysteine | Ligand Info | |||||
| Structure Description | Crystal Structure of Homodimeric Androgen Receptor Ligand-Binding Domain bound to DHT and LxxLL peptide | PDB:5JJM | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [10] |
| PDB Sequence |
CQPIFLNVLE
678 AIEPGVVAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHTQ919 |
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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 .SNC or .SNC2 or .SNC3 or :3SNC;style chemicals stick;color identity;select .B:684 or .B:685 or .B:687 or .B:688 or .B:707 or .B:710 or .B:765 or .B:766 or .B: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: 1-Tert-butyl-3-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-D]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Androgen receptor LBD with small molecule | PDB:2PIP | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHT
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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 .K10 or .K102 or .K103 or :3K10;style chemicals stick;color identity;select .L:712 or .L:716 or .L:720 or .L:725 or .L:730 or .L:733 or .L:734 or .L:735 or .L:737 or .L:738 or .L:894 or .L:898; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Indole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Androgen receptor LBD with small molecule | PDB:2PIP | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHT
|
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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 .ICO or .ICO2 or .ICO3 or :3ICO;style chemicals stick;color identity;select .L:673 or .L:723 or .L:724 or .L:727 or .L:830 or .L:833 or .L:834 or .L:837; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Methylindole | Ligand Info | |||||
| Structure Description | Androgen receptor LBD with small molecule | PDB:2PIO | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [2] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHT
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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 .2MI or .2MI2 or .2MI3 or :32MI;style chemicals stick;color identity;select .A:673 or .A:712 or .A:716 or .A:720 or .A:723 or .A:724 or .A:727 or .A:733 or .A:734 or .A:737 or .A:738 or .A:830 or .A:833 or .A:834 or .A:837 or .A:894 or .A:898; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Salicylaldehyde | Ligand Info | |||||
| Structure Description | Androgen receptor LBD with small molecule | PDB:2PIR | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
CQPIFLNVLE
678 AIEPGVVCAG688 HDNNQPDSFA698 ALLSSLNELG708 ERQLVHVVKW718 AKALPGFRNL 728 HVDDQMAVIQ738 YSWMGLMVFA748 MGWRSFTNVN758 SRMLYFAPDL768 VFNEYRMHKS 778 RMYSQCVRMR788 HLSQEFGWLQ798 ITPQEFLCMK808 ALLLFSIIPV818 DGLKNQKFFD 828 ELRMNYIKEL838 DRIIACKRKN848 PTSCSRRFYQ858 LTKLLDSVQP868 IARELHQFTF 878 DLLIKSHMVS888 VDFPEMMAEI898 ISVQVPKILS908 GKVKPIYFHT918 |
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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 .NK or .NK2 or .NK3 or :3NK;style chemicals stick;color identity;select .A:731 or .A:732 or .A:735 or .A:739 or .A:817 or .A:819 or .A:820 or .A:821 or .A:822; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(4-Amino-1-tert-butyl-1H-pyrazolo[3,4-D]pyrimidin-3-YL)methyl]phenol | Ligand Info | |||||
| Structure Description | androgen receptor LBD with small molecule | PDB:2PIQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHT
|
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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 .RB1 or .RB12 or .RB13 or :3RB1;style chemicals stick;color identity;select .A:712 or .A:716 or .A:720 or .A:730 or .A:734 or .A:737 or .A:738 or .A:894 or .A:898; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile | PDB:5VO4 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [21] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 RMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIAPTSCSR854 RFYQLTKLLD864 SVQPIARELH874 QFTFDLLIKS 884 HMVSVDFPEM894 MAEIISVQVP904 KILSGKVKPI914 YFHTQ
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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 .9FG or .9FG2 or .9FG3 or :39FG;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.664
LEU704
3.270
ASN705
2.895
LEU707
4.002
GLY708
3.718
GLN711
3.280
TRP741
4.937
MET742
4.017
MET745
3.680
VAL746
4.210
MET749
3.839
|
|||||
| Ligand Name: 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile | Ligand Info | |||||
| Structure Description | Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs): Part III | PDB:5V8Q | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | No | [22] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACARKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
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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 .97A or .97A2 or .97A3 or :397A;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.759
LEU704
3.159
ASN705
2.645
LEU707
3.867
GLY708
4.042
GLN711
4.264
TRP741
3.851
MET742
3.855
MET745
3.275
VAL746
3.219
MET749
3.340
|
|||||
| Ligand Name: 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21 | PDB:3B66 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [8] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
|
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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 .B66 or .B662 or .B663 or :3B66;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.814
LEU704
3.166
ASN705
2.583
LEU707
3.776
GLY708
3.732
GLN711
3.466
GLN738
3.540
TRP741
3.148
MET742
3.339
MET745
3.342
VAL746
3.235
MET749
3.311
|
|||||
| Ligand Name: (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM C-31 | PDB:3B5R | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [8] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
|
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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 .B5R or .B5R2 or .B5R3 or :3B5R;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
4.183
LEU704
2.890
ASN705
2.779
LEU707
3.749
GLY708
3.543
GLN711
3.522
GLN738
4.183
TRP741
3.269
MET742
3.179
MET745
3.263
VAL746
3.154
MET749
3.239
|
|||||
| Ligand Name: Cyproterone acetate | Ligand Info | |||||
| Structure Description | Crystal structure of the human androgen receptor T877A mutant ligand-binding domain with cyproterone acetate | PDB:2OZ7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [23] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFAFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
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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 .CA4 or .CA42 or .CA43 or :3CA4;style chemicals stick;color identity;select .A:697 or .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:778 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:899; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE697
4.599
LEU701
3.029
LEU704
3.502
ASN705
3.286
LEU707
3.593
GLY708
3.803
GLN711
3.036
TRP741
3.763
MET742
3.583
MET745
3.918
VAL746
3.772
MET749
4.197
|
|||||
| Ligand Name: (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the androgen receptor ligand binding domain in complex with SARM C-23 | PDB:3B67 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFH
|
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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 .B67 or .B672 or .B673 or :3B67;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
4.093
LEU704
3.050
ASN705
2.700
LEU707
3.604
GLY708
4.038
GLN711
2.804
GLN738
4.583
TRP741
3.182
MET742
3.107
MET745
3.024
VAL746
3.247
MET749
2.956
|
|||||
| Ligand Name: 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol | Ligand Info | |||||
| Structure Description | Human androgen receptor in complex with AF2 small molecule inhibitor | PDB:2YHD | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [24] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHTQ
|
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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 .AV6 or .AV62 or .AV63 or :3AV6;style chemicals stick;color identity;select .A:712 or .A:716 or .A:720 or .A:730 or .A:733 or .A:734 or .A:737 or .A:738 or .A:894 or .A:898; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-3-[(4-Cyanonaphthalen-1-Yl)oxy]-N-[4-Cyano-3-(Trifluoromethyl)phenyl]-2-Hydroxy-2-Methylpropanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the T877A androgen receptor ligand binding domain in complex with (S)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-cyanonaphthalen-1-yloxy)-2-hydroxy-2-methylpropanamide | PDB:3RLL | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [7] |
| PDB Sequence |
IFLNVLEAIE
681 PGVVCAGHDN691 NQPDSFAALL701 SSLNELGERQ711 LVHVVKWAKA721 LPGFRNLHVD 731 DQMAVIQYSW741 MGLMVFAMGW751 RSFTNVNSRM761 LYFAPDLVFN771 EYRMHKSRMY 781 SQCVRMRHLS791 QEFGWLQITP801 QEFLCMKALL811 LFSIIPVDGL821 KNQKFFDELR 831 MNYIKELDRI841 IACSRRFYQL859 TKLLDSVQPI869 ARELHQFAFD879 LLIKSHMVSV 889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFH
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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 .RLL or .RLL2 or .RLL3 or :3RLL;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:880 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
3.725
LEU704
3.110
ASN705
2.606
LEU707
3.733
GLY708
3.918
GLN711
3.248
GLN738
4.091
TRP741
3.120
MET742
3.346
MET745
3.327
VAL746
3.326
MET749
3.429
ARG752
3.086
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| Ligand Name: (R)-Bicalutamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Androgen Receptor Ligand-binding Domain W741L Mutant Complex with R-bicalutamide | PDB:1Z95 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [25] |
| PDB Sequence |
IFLNVLEAIE
681 PGVVCAGHDN691 NQPDSFAALL701 SSLNELGERQ711 LVHVVKWAKA721 LPGFRNLHVD 731 DQMAVIQYSL741 MGLMVFAMGW751 RSFTNVNSRM761 LYFAPDLVFN771 EYRMHKSRMY 781 SQCVRMRHLS791 QEFGWLQITP801 QEFLCMKALL811 LFSIIPVDGL821 KNQKFFDELR 831 MNYIKELDRI841 IACSRRFYQL859 TKLLDSVQPI869 ARELHQFTFD879 LLIKSHMVSV 889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFH
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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 .198 or .1982 or .1983 or :3198;style chemicals stick;color identity;select .A:701 or .A:704 or .A:705 or .A:707 or .A:708 or .A:711 or .A:738 or .A:741 or .A:742 or .A:745 or .A:746 or .A:749 or .A:752 or .A:764 or .A:780 or .A:787 or .A:873 or .A:874 or .A:876 or .A:877 or .A:891 or .A:895 or .A:898 or .A:899 or .A:903; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU701
4.044
LEU704
3.128
ASN705
2.539
LEU707
3.586
GLY708
3.461
GLN711
3.411
GLN738
3.880
LEU741
3.895
MET742
3.424
MET745
3.244
VAL746
3.184
MET749
3.363
ARG752
3.004
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity. Protein Sci. 2006 May;15(5):987-99. | ||||
| REF 2 | A surface on the androgen receptor that allosterically regulates coactivator binding. Proc Natl Acad Sci U S A. 2007 Oct 9;104(41):16074-9. | ||||
| REF 3 | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol. 2014 Dec;8(8):1575-87. | ||||
| REF 4 | Identification of SRC3/AIB1 as a preferred coactivator for hormone-activated androgen receptor. J Biol Chem. 2010 Mar 19;285(12):9161-71. | ||||
| REF 5 | Crystal structure of the androgen receptor ligand binding domain in complex with minoxidil | ||||
| REF 6 | Structural basis for the glucocorticoid response in a mutant human androgen receptor (AR(ccr)) derived from an androgen-independent prostate cancer. J Med Chem. 2002 Mar 28;45(7):1439-46. | ||||
| REF 7 | Unexpected binding orientation of bulky-B-ring anti-androgens and implications for future drug targets. J Med Chem. 2011 Jun 9;54(11):3973-6. | ||||
| REF 8 | Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators. Bioorg Med Chem Lett. 2008 Oct 15;18(20):5567-70. | ||||
| REF 9 | Discovery of diarylhydantoins as new selective androgen receptor modulators. J Med Chem. 2012 Oct 11;55(19):8225-35. | ||||
| REF 10 | Structure of the homodimeric androgen receptor ligand-binding domain. Nat Commun. 2017 Feb 6;8:14388. | ||||
| REF 11 | Structure of the ligand-binding domain (LBD) of human androgen receptor in complex with a selective modulator LGD2226. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2006 Nov 1;62(Pt 11):1067-71. | ||||
| REF 12 | Structural basis for androgen receptor interdomain and coactivator interactions suggests a transition in nuclear receptor activation function domin... Mol Cell. 2004 Nov 5;16(3):425-38. | ||||
| REF 13 | 2-Chloro-4-[[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]amino]-3-methyl-benzonitrile: A Transdermal Selective Androgen Receptor Modulator (SARM) for Muscle Atrophy. J Med Chem. 2016 Jan 28;59(2):750-5. | ||||
| REF 14 | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells. 2022 Sep 7;11(18):2785. | ||||
| REF 15 | Structural characterization of the human androgen receptor ligand-binding domain complexed with EM5744, a rationally designed steroidal ligand bearing a bulky chain directed toward helix 12. J Biol Chem. 2007 Oct 19;282(42):30910-9. | ||||
| REF 16 | 3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration. J Med Chem. 2014 Sep 11;57(17):7396-411. | ||||
| REF 17 | Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives. Bioorg Med Chem Lett. 2017 May 1;27(9):1897-1901. | ||||
| REF 18 | Structural basis for accommodation of nonsteroidal ligands in the androgen receptor. J Biol Chem. 2005 Nov 11;280(45):37747-54. | ||||
| REF 19 | Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening. J Med Chem. 2011 Dec 22;54(24):8563-73. | ||||
| REF 20 | Targeting the binding function 3 (BF3) site of the androgen receptor through virtual screening. 2. development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole derivatives. J Med Chem. 2013 Feb 14;56(3):1136-48. | ||||
| REF 21 | Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators. J Med Chem. 2017 Jul 27;60(14):6451-6457. | ||||
| REF 22 | Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs) Part III: Discovery of 4-(5-oxopyrrolidine-1-yl)benzonitrile derivative 2f as a clinical candidate. Bioorg Med Chem. 2017 Jul 1;25(13):3330-3349. | ||||
| REF 23 | Crystal structure of the T877A human androgen receptor ligand-binding domain complexed to cyproterone acetate provides insight for ligand-induced conformational changes and structure-based drug design. J Biol Chem. 2007 May 4;282(18):13648-55. | ||||
| REF 24 | Inhibitors of androgen receptor activation function-2 (AF2) site identified through virtual screening. J Med Chem. 2011 Sep 22;54(18):6197-205. | ||||
| REF 25 | Structural basis for antagonism and resistance of bicalutamide in prostate cancer. Proc Natl Acad Sci U S A. 2005 Apr 26;102(17):6201-6. | ||||
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