Structure of PDB 2piq Chain A Binding Site BS02

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 IDRB1
InChIInChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)
InChIKeyQMAIQPBRCNEJAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N
CACTVS 3.341CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13
FormulaC16 H19 N5 O
Name3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL
ChEMBLCHEMBL259420
DrugBankDB08461
ZINCZINC000029050722
PDB chain2piq Chain A Residue 933 [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)		K720 M734 Q738 I898
Binding residue
(residue number reindexed from 1)		K51 M65 Q69 I229
Annotation score1
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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