Structure of PDB 2qab Chain A Binding Site BS02

Receptor Information
>2qab 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 IDEI1
InChIInChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
InChIKeyXBMVVMYGKMGLJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c2cc(ccc2nn1c3ccc(cc3)O)O
ACDLabs 10.04Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3
CACTVS 3.341CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3
FormulaC15 H14 N2 O2
Name3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
ChEMBLCHEMBL180517
DrugBankDB07712
ZINCZINC000013609494
PDB chain2qab 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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PDB2qab NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution1.89 Å
Binding residue
(original residue number in PDB)		M343 A350 E353 L387 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M39 A46 E49 L83 M117 H212 L213
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qab, PDBe:2qab, PDBj:2qab
PDBsum2qab
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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