Structure of PDB 5dk9 Chain A Binding Site BS02

Receptor Information
>5dk9 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5CC
InChIInChI=1S/C28H25NO2/c1-2-27(22-7-6-10-24(19-22)29-23-8-4-3-5-9-23)28(20-11-15-25(30)16-12-20)21-13-17-26(31)18-14-21/h3-19,29-31H,2H2,1H3
InChIKeyRFOPQFVGWFBJRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
ACDLabs 12.01CC/C(c1cc(ccc1)Nc2ccccc2)=C(/c3ccc(cc3)O)c4ccc(cc4)O
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4
FormulaC28 H25 N O2
Name4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol
ChEMBL
DrugBank
ZINCZINC000584904877
PDB chain5dk9 Chain A Residue 601 [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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PDB5dk9 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 F404 V418 G420 M421 I424 G521 H524 L525 M528
Binding residue
(residue number reindexed from 1)		L41 T42 A45 E48 L82 F99 V113 G115 M116 I119 G204 H207 L208 M211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dk9, PDBe:5dk9, PDBj:5dk9
PDBsum5dk9
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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