Structure of PDB 2ylo Chain A Binding Site BS02

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

YLO

InChI

InChI=1S/C24H24N2O2S/c1-19-11-13-21(14-12-19)27-16-15-26-23-10-6-5-9-22(23)25-24(26)29-18-17-28-20-7-3-2-4-8-20/h2-14H,15-18H2,1H3

InChIKey

PNCBJXVNIRRHJP-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	n2c1ccccc1n(c2SCCOc3ccccc3)CCOc4ccc(cc4)C
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCOc4ccccc4
CACTVS 3.385	Cc1ccc(OCCn2c(SCCOc3ccccc3)nc4ccccc24)cc1

Formula

C24 H24 N2 O2 S

Name

1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE

PDB chain

2ylo Chain A Residue 1922 [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)	P723 G724 R726 N727 F826 E829 L830 N833 Y834
Binding residue (residue number reindexed from 1)	P54 G55 R57 N58 F157 E160 L161 N164 Y165
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.88,IC50=13.1uM BindingDB: IC50=13100nM

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]