Structure of PDB 2pix Chain A Binding Site BS02

Receptor Information

>2pix Chain A (length=248) 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
RELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT

Ligand information

Ligand ID

FLF

InChI

InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)

InChIKey

LPEPZBJOKDYZAD-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
CACTVS 3.341	OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cc(ccc1)Nc2ccccc2C(=O)O

Formula

C14 H10 F3 N O2

Name

2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID;
FLUFENAMIC ACID

PDB chain

2pix Chain A Residue 2386 [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	2pix A surface on the androgen receptor that allosterically regulates coactivator binding.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	F673 N727 E829 L830 N833 Y834 E837
Binding residue (residue number reindexed from 1)	F3 N57 E159 L160 N163 Y164 E167
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.30,IC50=50uM BindingDB: IC50=>50000nM,EC50=67000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2pix, PDBe:2pix, PDBj:2pix
PDBsum	2pix
PubMed	17911242
UniProt	P10275\|ANDR_HUMAN Androgen receptor (Gene Name=AR)

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