Structure of PDB 2ylp Chain A Binding Site BS01

Receptor Information
>2ylp 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 IDTES
InChIInChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyMUMGGOZAMZWBJJ-DYKIIFRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
FormulaC19 H28 O2
NameTESTOSTERONE
ChEMBLCHEMBL386630
DrugBankDB00624
ZINCZINC000118912393
PDB chain2ylp 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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PDB2ylp Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
Resolution2.3 Å
Binding residue
(original residue number in PDB)
L701 L704 N705 L707 Q711 M749 F764 T877 M895
Binding residue
(residue number reindexed from 1)
L31 L34 N35 L37 Q41 M79 F94 T207 M225
Annotation score4
Binding affinityBindingDB: IC50=2.7nM,Ki=3.2nM,EC50=1.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ylp, PDBe:2ylp, PDBj:2ylp
PDBsum2ylp
PubMed22047606
UniProtP10275|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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