Structure of PDB 2qa6 Chain A Binding Site BS02

Receptor Information

>2qa6 Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

KN2

InChI

InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15)

InChIKey

WLDZDEMGKFWJNR-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(c(O)c1)c2n[nH]c3cc(O)ccc23
ACDLabs 10.04	n2c(c1ccc(O)cc1n2)c3ccc(O)cc3O
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)[nH]nc2c3ccc(cc3O)O

Formula

C13 H10 N2 O3

Name

4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL

PDB chain

2qa6 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	2qa6 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution	2.6 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L387 M421 H524
Binding residue (residue number reindexed from 1)	M37 L40 E47 L81 M115 H218
Annotation score	1
Binding affinity	BindingDB: IC50=48nM,EC50=298nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2qa6, PDBe:2qa6, PDBj:2qa6
PDBsum	2qa6
PubMed	18344977
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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