Structure of PDB 1gwq Chain A Binding Site BS02

Receptor Information
>1gwq 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]
SKKNSLALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLA
QLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHR
Ligand information
Ligand IDZTW
InChIInChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
InChIKeyMDGWZLQPNOETLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc3ccc(c2sc1cc(O)ccc1c2)cc3
CACTVS 3.341Oc1ccc(cc1)c2sc3cc(O)ccc3c2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3ccc(cc3s2)O)O
FormulaC14 H10 O2 S
NameRALOXIFENE CORE
ChEMBLCHEMBL431698
DrugBankDB08773
ZINCZINC000003581478
PDB chain1gwq Chain A Residue 600 [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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PDB1gwq Interaction of Transcriptional Intermediary Factor 2 Nuclear Receptor Box Peptides with the Coactivator Binding Site of Estrogen Receptor Alpha.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		E353 L387 F404 M421 H524 L525
Binding residue
(residue number reindexed from 1)		E48 L82 F99 M116 H219 L220
Annotation score1
Binding affinityBindingDB: EC50=1400nM,IC50=1410nM,Ki=4.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1gwq, PDBe:1gwq, PDBj:1gwq
PDBsum1gwq
PubMed11937504
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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