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 | Hydroxyflutamide | Ligand Info | |||
| Canonical SMILES | CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O | ||||
| InChI | 1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) | ||||
| InChIKey | YPQLFJODEKMJEF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 91649 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2AX6 Crystal Structure Of The Androgen Receptor Ligand Binding Domain T877A Mutant In Complex With Hydroxyflutamide | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
PIFLNVLEAI
680 EPGVVCAGHD690 NNQPDSFAAL700 LSSLNELGER710 QLVHVVKWAK720 ALPGFRNLHV 730 DDQMAVIQYS740 WMGLMVFAMG750 WRSFTNVNSR760 MLYFAPDLVF770 NEYRMHKSRM 780 YSQCVRMRHL790 SQEFGWLQIT800 PQEFLCMKAL810 LLFSIIPVDG820 LKNQKFFDEL 830 RMNYIKELDR840 IIAPTSCSRR855 FYQLTKLLDS865 VQPIARELHQ875 FAFDLLIKSH 885 MVSVDFPEMM895 AEIISVQVPK905 ILSGKVKPIY915 FH
|
|||||
|
|
LEU701
3.966
LEU704
3.182
ASN705
2.573
LEU707
3.627
GLY708
3.881
GLN711
2.441
TRP741
4.670
MET742
3.885
MET745
2.963
VAL746
3.179
MET749
3.071
|
|||||
| PDB ID: 4OHA Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 4OH5 Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
|
LEU701
3.779
LEU704
3.130
ASN705
2.493
LEU707
3.932
GLY708
3.724
GLN711
3.030
TRP741
4.537
MET742
3.497
MET745
2.821
VAL746
3.022
MET749
3.306
|
|||||
| PDB ID: 4OIL Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [2] |
| 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 AFDLLIKSHM 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 .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
|
LEU701
3.822
LEU704
3.351
ASN705
2.802
LEU707
3.615
GLY708
3.891
GLN711
2.637
TRP741
4.953
MET742
3.755
MET745
2.913
VAL746
2.935
MET749
2.940
|
|||||
| PDB ID: 4OGH Crystal structure of T877A-AR-LBD | ||||||
| Method | X-ray diffraction | Resolution | 2.98 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
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:763 or .A:764 or .A:787 or .A:873 or .A:876 or .A:877 or .A:880 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
3.694
LEU704
3.243
ASN705
2.901
LEU707
3.574
GLY708
3.745
GLN711
2.978
TRP741
4.631
MET742
3.756
MET745
2.891
VAL746
3.192
MET749
3.348
|
|||||
| PDB ID: 4OIU Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | Yes | [2] |
| 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 AFDLLIKSHM 886 VSVDFPEMMA896 EIISVQVPKI906 LSGKVKPIYF916 HT
|
|||||
|
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:763 or .A:764 or .A:765 or .A:787 or .A:873 or .A:877 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
4.316
LEU704
3.157
ASN705
2.836
LEU707
3.360
GLY708
3.410
GLN711
3.036
TRP741
4.658
MET742
3.748
MET745
3.064
VAL746
2.988
MET749
2.964
|
|||||
| PDB ID: 4OJ9 Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | Yes | [2] |
| PDB Sequence |
QPIFLNVLEA
679 IEPGVVCAGH689 DNNQPDSFAA699 LLSSLNELGE709 RQLVHVVKWA719 KALPGFRNLH 729 VDDQMAVIQY739 SWMGLMVFAM749 GWRSFTNVNS759 AMLYFAPDLV769 FNEYRMHKSR 779 MYSQCVRMRH789 LSQEFGWLQI799 TPQEFLCMKA809 LLLFSIIPVD819 GLKNQKFFDE 829 LRMNYIKELD839 RIIACKRKNP849 TSCSRRFYQL859 TKLLDSVQPI869 ARELHQFAFD 879 LLIKSHMVSV889 DFPEMMAEII899 SVQVPKILSG909 KVKPIYFHT
|
|||||
|
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:763 or .A:764 or .A:765 or .A:780 or .A:787 or .A:873 or .A:876 or .A:877 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
4.155
LEU704
2.947
ASN705
2.737
LEU707
3.438
GLY708
3.396
GLN711
2.764
TRP741
4.545
MET742
4.072
MET745
2.620
VAL746
2.883
MET749
3.128
|
|||||
| PDB ID: 4OH6 Crystal structure of T877A-AR-LBD bound with co-regulator peptide | ||||||
| Method | X-ray diffraction | Resolution | 3.56 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
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: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
3.822
LEU704
3.186
ASN705
3.030
LEU707
3.639
GLY708
3.730
GLN711
2.336
TRP741
4.258
MET742
3.087
MET745
3.001
VAL746
2.912
MET749
3.530
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for accommodation of nonsteroidal ligands in the androgen receptor. J Biol Chem. 2005 Nov 11;280(45):37747-54. | ||||
| REF 2 | 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. | ||||
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