Structure of PDB 2qgt Chain A Binding Site BS02

Receptor Information
>2qgt Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDEED
InChIInChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
InChIKeyLEOPSILMAOYZBO-IUTAEKPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC
CACTVS 3.341COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13
ACDLabs 10.04Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC
OpenEye OEToolkits 1.5.0CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC
CACTVS 3.341COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13
FormulaC20 H28 O3
Name(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
ChEMBL
DrugBankDB07707
ZINCZINC000013610524
PDB chain2qgt Chain A Residue 701 [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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PDB2qgt NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L346 A350 E353 W383 F404 H524 L525
Binding residue
(residue number reindexed from 1)		L42 A46 E49 W79 F100 H213 L214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2qgt, PDBe:2qgt, PDBj:2qgt
PDBsum2qgt
PubMed18344977
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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