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 | [3H]methyltrienolone | Ligand Info | |||
| Canonical SMILES | CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O | ||||
| InChI | 1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1 | ||||
| InChIKey | CCCIJQPRIXGQOE-XWSJACJDSA-N | ||||
| PubChem Compound ID | 261000 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1E3G Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881) | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| 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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|
LEU701
3.733
LEU704
2.955
ASN705
2.791
LEU707
3.984
GLY708
4.323
GLN711
3.477
TRP741
4.840
MET742
3.906
MET745
3.474
VAL746
4.065
MET749
3.076
|
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| PDB ID: 1XOW Crystal structure of the human androgen receptor ligand binding domain bound with an androgen receptor NH2-terminal peptide, AR20-30, and R1881 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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 IIATSCSRRF856 YQLTKLLDSV866 QPIARELHQF876 TFDLLIKSHM 886 VSVDFPEMMA896 EIISVQVPKI906 LSGKVKPIYF916 HTQ
|
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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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| PDB ID: 2AO6 Crystal structure of the human androgen receptor ligand binding domain bound with TIF2(iii) 740-753 peptide and R1881 | ||||||
| Method | X-ray diffraction | Resolution | 1.89 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 IIATSCSRRF856 YQLTKLLDSV866 QPIARELHQF876 TFDLLIKSHM 886 VSVDFPEMMA896 EIISVQVPKI906 LSGKVKPIYF916 HT
|
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|
|
LEU701
3.712
LEU704
3.147
ASN705
2.735
LEU707
4.103
GLY708
4.109
GLN711
3.097
TRP741
4.510
MET742
3.668
MET745
3.623
VAL746
4.295
MET749
3.404
|
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| PDB ID: 1XQ3 Crystal structure of the human androgen receptor ligand binding domain bound with R1881 | ||||||
| Method | X-ray diffraction | Resolution | 2.25 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 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 or .A:899; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU701
3.384
LEU704
3.070
ASN705
2.769
LEU707
3.736
GLY708
4.172
GLN711
3.147
TRP741
4.379
MET742
3.603
MET745
3.670
VAL746
4.098
MET749
3.420
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations. J Biol Chem. 2000 Aug 25;275(34):26164-71. | ||||
| REF 2 | 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. | ||||
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