Structure of PDB 2qzo Chain A Binding Site BS02

Receptor Information

>2qzo Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVLEE
KDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMKCKNVVPLSDLLLEMLDAHRL

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

2qzo 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	2qzo Coupling of receptor conformation and ligand orientation determine graded activity.
Resolution	1.72 Å
Binding residue (original residue number in PDB)	M343 E353 L387 M388 M421 F425 G521 H524
Binding residue (residue number reindexed from 1)	M39 E49 L83 M84 M110 F114 G200 H203
Annotation score	1
Binding affinity	BindingDB: IC50=1300nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2qzo, PDBe:2qzo, PDBj:2qzo
PDBsum	2qzo
PubMed	20924370
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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