Structure of PDB 2ihq Chain A Binding Site BS01

Receptor Information
>2ihq Chain A (length=248) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIA
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT
Ligand information
Ligand IDLG7
InChIInChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
InChIKeyNHBIWLQQJPSMNP-CABCVRRESA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
ACDLabs 10.04N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N
CACTVS 3.341O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N
FormulaC17 H13 N3 O3
Name4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
ChEMBLCHEMBL425646
DrugBankDB08087
ZINCZINC000014967191
PDB chain2ihq Chain A Residue 90 [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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PDB2ihq Discovery of potent, orally-active, and muscle-selective androgen receptor modulators based on an N-aryl-hydroxybicyclohydantoin scaffold.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 G708 Q711 M742 M745 V746 M749 F764 M780 M787 L873 F876 T877 M895
Binding residue
(residue number reindexed from 1)		L34 N35 L37 G38 Q41 M72 M75 V76 M79 F94 M110 M117 L203 F206 T207 M225
Annotation score1
Binding affinityMOAD: Ki=3.2nM
PDBbind-CN: -logKd/Ki=8.49,Ki=3.2nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ihq, PDBe:2ihq, PDBj:2ihq
PDBsum2ihq
PubMed17181141
UniProtP15207|ANDR_RAT Androgen receptor (Gene Name=Ar)

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