Structure of PDB 4hlw Chain A Binding Site BS02

Receptor Information

>4hlw Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWA
KALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLV
FNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVD
GLKNQKFFDELRMNYIKELDRIIATSCSRRFYQLTKLLDSVQPIARELHQ
FTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

Ligand ID

17W

InChI

InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)

InChIKey

UEYUFQWEHMSHIX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)OCCSc2[nH]c3ccccc3n2
CACTVS 3.370	C(CSc1[nH]c2ccccc2n1)Oc3ccccc3
ACDLabs 12.01	n2c1ccccc1nc2SCCOc3ccccc3

Formula

C15 H14 N2 O S

Name

2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole

PDB chain

4hlw Chain A Residue 1002 [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	4hlw Targeting the Binding Function 3 (BF3) Site of the Androgen Receptor Through Virtual Screening. 2. Development of 2-((2-phenoxyethyl) thio)-1H-benzimidazole Derivatives.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	F673 P723 N727 L830 E837 R840
Binding residue (residue number reindexed from 1)	F4 P54 N58 L161 E168 R171
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.38,IC50=4.2uM BindingDB: IC50=4200nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4hlw, PDBe:4hlw, PDBj:4hlw
PDBsum	4hlw
PubMed	23301637
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

[Back to BioLiP]