Structure of PDB 3os9 Chain A Binding Site BS02

Receptor Information

>3os9 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTRHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFSTLKSLEEKHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMVVPSYDLLLEMLDA

Ligand information

Ligand ID

KN1

InChI

InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

InChIKey

ZDUDMCQPFKPISO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
OpenEye OEToolkits 1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

Formula

C17 H13 F3 N2 O2

Name

4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

PDB chain

3os9 Chain A Residue 2 [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	3os9 Coupling of receptor conformation and ligand orientation determine graded activity.
Resolution	2.303 Å
Binding residue (original residue number in PDB)	A350 D351 L384 M388 G521 L525
Binding residue (residue number reindexed from 1)	A44 D45 L78 M82 G212 L216
Annotation score	1
Binding affinity	BindingDB: IC50=1300nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3os9, PDBe:3os9, PDBj:3os9
PDBsum	3os9
PubMed	20924370
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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