Structure of PDB 3osa Chain B Binding Site BS01

Receptor Information

>3osa Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTRHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKVVPSYDLLLEMLDA

Ligand information

Ligand ID

KN3

InChI

InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3

InChIKey

DFKXJYQQWHKKOK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
ACDLabs 12.01	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C
CACTVS 3.370	CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F

Formula

C19 H17 F3 N2 O2

Name

4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

ChEMBL

DrugBank

ZINC

PDB chain

3osa Chain B 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	3osa Coupling of receptor conformation and ligand orientation determine graded activity.
Resolution	2.296 Å
Binding residue (original residue number in PDB)	E353 L387 M388 M421 I424
Binding residue (residue number reindexed from 1)	E48 L82 M83 M115 I118
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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