Structure of PDB 2qgw Chain A Binding Site BS02

Receptor Information
>2qgw Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDEES
InChIInChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
InChIKeyZNHQDSBJVFFIAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c3cc(O)ccc3nn1c2ccc(O)cc2
CACTVS 3.341Oc1ccc(cc1)n2nc3ccc(O)cc3c2Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1n2c(c3cc(ccc3n2)O)Cl)O
FormulaC13 H9 Cl N2 O2
Name3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
ChEMBLCHEMBL180071
DrugBankDB07708
ZINCZINC000013609473
PDB chain2qgw Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qgw NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution2.39 Å
Binding residue
(original residue number in PDB)		M343 L346 T347 A350 E353 L387 H524 L525
Binding residue
(residue number reindexed from 1)		M39 L42 T43 A46 E49 L83 H212 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qgw, PDBe:2qgw, PDBj:2qgw
PDBsum2qgw
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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