Structure of PDB 5dzi Chain A Binding Site BS02

Receptor Information
>5dzi Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5KF
InChIInChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1
InChIKeyVAVQANAFORJBCW-OAHLLOKOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)O
CACTVS 3.385OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(cc3)O)O
CACTVS 3.385OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC[C@@H](C2)CCO)c3ccc(cc3)O)O
FormulaC21 H24 O3
Name4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
ChEMBL
DrugBank
ZINCZINC000013685700
PDB chain5dzi Chain A Residue 901 [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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PDB5dzi Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T347 A350 E353 L387 H524 L525
Binding residue
(residue number reindexed from 1)		T44 A47 E50 L84 H211 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dzi, PDBe:5dzi, PDBj:5dzi
PDBsum5dzi
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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