Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Testosterone | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C | ||||
| InChI | 1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 | ||||
| InChIKey | MUMGGOZAMZWBJJ-DYKIIFRCSA-N | ||||
| PubChem Compound ID | 6013 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2AM9 Crystal structure of human androgen receptor ligand binding domain in complex with testosterone | ||||||
| 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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| PDB ID: 2Q7K The Androgen Receptor Prostate Cancer Mutant H874Y Ligand Binding Domain Bound with Testosterone and an AR 20-30 Peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [2] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIASCSRRFY857 QLTKLLDSVQ867 PIARELYQFT877 FDLLIKSHMV 887 SVDFPEMMAE897 IISVQVPKIL907 SGKVKPIYFH917 TQ
|
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|
|
LEU701
3.711
LEU704
3.389
ASN705
2.693
LEU707
3.811
GLY708
3.957
GLN711
3.338
TRP741
4.091
MET742
3.818
MET745
3.537
VAL746
3.951
MET749
3.625
|
|||||
| PDB ID: 2Q7I The Wild Type Androgen Receptor Ligand Binding Domain Bound with Testosterone and an AR 20-30 Peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.87 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 IISCSRRFYQ858 LTKLLDSVQP868 IARELHQFTF878 DLLIKSHMVS 888 VDFPEMMAEI898 ISVQVPKILS908 GKVKPIYFHT918 Q
|
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|
|
LEU701
3.815
LEU704
3.364
ASN705
2.742
LEU707
3.830
GLY708
3.946
GLN711
3.349
TRP741
4.089
MET742
3.801
MET745
3.552
VAL746
3.969
MET749
3.603
|
|||||
| PDB ID: 2Q7J The Wild Type Androgen Receptor Ligand Binding Domain Bound with Testosterone and a TIF2 box 3 Coactivator Peptide 740-753 | ||||||
| Method | X-ray diffraction | Resolution | 1.90 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 IIARKNPTSC852 SRRFYQLTKL862 LDSVQPIARE872 LHQFTFDLLI 882 KSHMVSVDFP892 EMMAEIISVQ902 VPKILSGKVK912 PIYFHTQ
|
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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 .TES or .TES2 or .TES3 or :3TES;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
3.823
LEU704
3.442
ASN705
2.634
LEU707
3.891
GLY708
3.990
GLN711
3.305
TRP741
3.988
MET742
3.758
MET745
3.573
VAL746
4.010
MET749
3.595
|
|||||
| PDB ID: 2Q7L The Androgen Receptor Prostate Cancer Mutant H874Y Ligand Binding Domain Bound with Testosterone and a TIF2 box3 Coactivator Peptide 740-753 | ||||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [2] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIARKNPTSC852 SRRFYQLTKL862 LDSVQPIARE872 LYQFTFDLLI 882 KSHMVSVDFP892 EMMAEIISVQ902 VPKILSGKVK912 PIYFHTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TES or .TES2 or .TES3 or :3TES;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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
3.751
LEU704
3.294
ASN705
2.676
LEU707
3.862
GLY708
3.949
GLN711
3.308
TRP741
3.947
MET742
3.801
MET745
3.594
VAL746
3.962
|
|||||
| PDB ID: 3ZQT TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | ||||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [3] |
| 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 .TES or .TES2 or .TES3 or :3TES;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
3.760
LEU704
3.311
ASN705
2.835
LEU707
3.865
GLY708
4.278
GLN711
4.046
TRP741
4.400
MET742
3.848
MET745
3.399
VAL746
3.725
MET749
3.398
|
|||||
| PDB ID: 2YLP TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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 .TES or .TES2 or .TES3 or :3TES;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
3.785
LEU704
3.222
ASN705
2.781
LEU707
3.610
GLY708
4.096
GLN711
3.349
TRP741
4.226
MET742
3.802
MET745
3.656
VAL746
4.055
MET749
3.496
|
|||||
| PDB ID: 2YLQ TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| 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 .TES or .TES2 or .TES3 or :3TES;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
3.789
LEU704
3.392
ASN705
2.727
LEU707
3.707
GLY708
4.074
GLN711
3.417
TRP741
4.186
MET742
3.659
MET745
3.571
VAL746
3.794
MET749
3.508
|
|||||
| PDB ID: 2YLO TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| 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 .TES or .TES2 or .TES3 or :3TES;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
3.744
LEU704
3.309
ASN705
2.865
LEU707
3.669
GLY708
3.953
GLN711
4.343
TRP741
4.240
MET742
3.876
MET745
3.689
VAL746
3.918
MET749
3.288
|
|||||
| PDB ID: 4HLW 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. | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TES or .TES2 or .TES3 or :3TES;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
3.804
LEU704
3.445
ASN705
2.885
LEU707
4.006
GLY708
3.958
GLN711
3.288
TRP741
3.991
MET742
3.820
MET745
3.701
VAL746
3.907
MET749
3.806
|
|||||
| PDB ID: 2YHD Human androgen receptor in complex with AF2 small molecule inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| 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 .TES or .TES2 or .TES3 or :3TES;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
3.704
LEU704
3.390
ASN705
2.654
LEU707
3.770
GLY708
3.995
GLN711
3.471
TRP741
4.084
MET742
3.759
MET745
3.539
VAL746
4.151
MET749
3.735
|
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| 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 | Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone. J Biol Chem. 2007 Aug 31;282(35):25801-16. | ||||
| REF 3 | 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 4 | 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 5 | Inhibitors of androgen receptor activation function-2 (AF2) site identified through virtual screening. J Med Chem. 2011 Sep 22;54(18):6197-205. | ||||
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