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 | Tiratricol | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O | ||||
| InChI | 1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) | ||||
| InChIKey | UOWZUVNAGUAEQC-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5803 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2PIT Androgen receptor LBD with small molecule | ||||||
| Method | X-ray diffraction | Resolution | 1.76 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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| PDB ID: 2PIU Androgen receptor LBD with small molecule | ||||||
| Method | X-ray diffraction | Resolution | 2.12 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 IIACKRKNPT850 SCSRRFYQLT860 KLLDSVQPIA870 RELHQFTFDL 880 LIKSHMVSVD890 FPEMMAEIIS900 VQVPKILSGK910 VKPIYFHT
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ILE672
4.905
PHE673
3.774
LEU712
3.767
VAL713
4.176
VAL716
3.977
LYS717
3.006
LYS720
3.109
PRO723
4.199
GLY724
3.511
ARG726
4.805
ASN727
3.916
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| PDB ID: 2PKL Androgen receptor LBD with small molecule | ||||||
| Method | X-ray diffraction | Resolution | 2.49 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 KVKPIYFHT
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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