Structure of PDB 2ylo Chain A Binding Site BS01

Receptor Information

>2ylo Chain A (length=250) 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
ARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

Ligand ID

TES

InChI

InChI=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

InChIKey

MUMGGOZAMZWBJJ-DYKIIFRCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04	O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4

Formula

C19 H28 O2

Name

TESTOSTERONE

PDB chain

2ylo Chain A Residue 1920 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2ylo Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	L701 L704 N705 L707 M749 T877
Binding residue (residue number reindexed from 1)	L32 L35 N36 L38 M80 T208
Annotation score	4
Binding affinity	BindingDB: IC50=2.7nM,Ki=3.2nM,EC50=1.1nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2ylo, PDBe:2ylo, PDBj:2ylo
PDBsum	2ylo
PubMed	22047606
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

[Back to BioLiP]