Structure of PDB 5dl4 Chain A Binding Site BS02

Receptor Information
>5dl4 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]
NSLALSLTADQMVSALLDAEPPILYSEYDPPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH
Ligand information
Ligand ID5C4
InChIInChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3
InChIKeyAXELJSDCRZDVCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C
FormulaC27 H23 N O2
Name4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol
ChEMBL
DrugBank
ZINCZINC000584904765
PDB chain5dl4 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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PDB5dl4 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M343 T347 A350 E353 L387 L391 F404 M421 G521 H524 L525
Binding residue
(residue number reindexed from 1)		M38 T42 A45 E48 L82 L86 F99 M116 G208 H211 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dl4, PDBe:5dl4, PDBj:5dl4
PDBsum5dl4
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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