Structure of PDB 3b65 Chain A Binding Site BS01

Receptor Information
>3b65 Chain A (length=247) 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
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH
Ligand information
Ligand ID3B6
InChIInChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyRXSZCFAPSDTELY-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
ACDLabs 10.04N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C
OpenEye OEToolkits 1.5.0CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
CACTVS 3.341C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2
OpenEye OEToolkits 1.5.0C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O
FormulaC18 H14 I N3 O3
Name(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
ChEMBL
DrugBankDB07039
ZINCZINC000039037297
PDB chain3b65 Chain A Residue 1 [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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PDB3b65 Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L704 N705 L707 G708 W741 M742 M745 V746 M749 F764 T877 M895 V903
Binding residue
(residue number reindexed from 1)		L34 N35 L37 G38 W71 M72 M75 V76 M79 F94 T207 M225 V233
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.27,Ki=0.54nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3b65, PDBe:3b65, PDBj:3b65
PDBsum3b65
PubMed18805694
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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