Structure of PDB 2ax6 Chain A Binding Site BS01

Receptor Information

>2ax6 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
ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVF
NEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDG
LKNQKFFDELRMNYIKELDRIIAPTSCSRRFYQLTKLLDSVQPIARELHQ
FAFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFH

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

2ax6 Chain A Residue 1 [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	2ax6 Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
Resolution	1.5 Å
Binding residue (original residue number in PDB)	L704 N705 L707 Q711 M745 V746 M749 F764 M895
Binding residue (residue number reindexed from 1)	L34 N35 L37 Q41 M75 V76 M79 F94 M220
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.57,Ki=27nM BindingDB: IC50=26nM,Ki=43nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2ax6, PDBe:2ax6, PDBj:2ax6
PDBsum	2ax6
PubMed	16129672
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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