Structure of PDB 4oh5 Chain A Binding Site BS02

Receptor Information

>4oh5 Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSAMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIASCSRRFYQLTKLLDSVQPIARELHQFA
FDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ

Ligand information

Ligand ID

HFT

InChI

InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)

InChIKey

YPQLFJODEKMJEF-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
ACDLabs 10.04	FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O

Formula

C11 H11 F3 N2 O4

Name

HYDROXYFLUTAMIDE;
2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDE;
HYDROXYNIPHTHOLIDE

PDB chain

4oh5 Chain A Residue 1001 [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	4oh5 Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L704 N705 G708 Q711 M745 V746 M749 F764
Binding residue (residue number reindexed from 1)	L34 N35 G38 Q41 M75 V76 M79 F94
Annotation score	1
Binding affinity	BindingDB: IC50=26nM,Ki=43nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4oh5, PDBe:4oh5, PDBj:4oh5
PDBsum	4oh5
PubMed	25091737
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

[Back to BioLiP]