Structure of PDB 2yhd Chain A Binding Site BS02

Receptor Information
>2yhd 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]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
Ligand information
Ligand IDAV6
InChIInChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H
InChIKeyRBGFUFBYYJRGBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O
ACDLabs 12.01N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4
CACTVS 3.352Oc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34
FormulaC17 H14 N2 O2
Name4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol;
4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL
ChEMBLCHEMBL1822156
DrugBank
ZINCZINC000000232252
PDB chain2yhd Chain A Residue 1921 [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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PDB2yhd Inhibitors of Androgen Receptor Activation Function-2 (Af2) Site Identified Through Virtual Screening.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K720 V730 Q733 M734 Q738 M894 I898
Binding residue
(residue number reindexed from 1)		K50 V60 Q63 M64 Q68 M224 I228
Annotation score1
Binding affinityMOAD: Ki=23uM
PDBbind-CN: -logKd/Ki=4.64,Ki=23.0uM
BindingDB: IC50=18640nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2yhd, PDBe:2yhd, PDBj:2yhd
PDBsum2yhd
PubMed21846139
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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