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Structure of PDB 2piq Chain A Binding Site BS01

Receptor Information
>2piq Chain A (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPI
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand IDDHT
InChIInChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyNVKAWKQGWWIWPM-ABEVXSGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
FormulaC19 H30 O2
Name5-ALPHA-DIHYDROTESTOSTERONE
ChEMBLCHEMBL27769
DrugBankDB02901
ZINCZINC000003814360
PDB chain2piq Chain A Residue 931 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2piq A surface on the androgen receptor that allosterically regulates coactivator binding.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L704 N705 M745 M749 F764 T877
Binding residue
(residue number reindexed from 1)		L35 N36 M76 M80 F95 T208
Annotation score4
Binding affinityBindingDB: IC50=>10000nM,EC50=6nM,Ki=0.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2piq, PDBe:2piq, PDBj:2piq
PDBsum2piq
PubMed17911242
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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