Structure of PDB 2ylq Chain A Binding Site BS02

Receptor Information

>2ylq 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 ID

YLQ

InChI

InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)

InChIKey

KGCGDYADLNUQIH-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O
CACTVS 3.385	Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1

Formula

C19 H20 N2 O3 S

Name

3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOIC ACID

PDB chain

2ylq Chain A Residue 1922 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2ylq Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	F673 N727 F826 E829 L830 N833 E837
Binding residue (residue number reindexed from 1)	F3 N57 F156 E159 L160 N163 E167
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.30,IC50~50uM BindingDB: IC50=>10000nM

Enzymatic activity

Enzyme Commision number

External links

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

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