Structure of PDB 5dy8 Chain B Binding Site BS02

Receptor Information
>5dy8 Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID5K4
InChIInChI=1S/C21H24O2/c1-2-15-4-3-5-18(14-15)21(16-6-10-19(22)11-7-16)17-8-12-20(23)13-9-17/h6-13,15,22-23H,2-5,14H2,1H3/t15-/m0/s1
InChIKeyZDUITSJEBSTYBM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01Oc3ccc(/C(c1ccc(O)cc1)=C2/CCCC(CC)C2)cc3
CACTVS 3.385CC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2CC[C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2CCC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
FormulaC21 H24 O2
Name4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol
ChEMBL
DrugBank
ZINCZINC000584905051
PDB chain5dy8 Chain B 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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PDB5dy8 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.031 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M421 L428 L525
Binding residue
(residue number reindexed from 1)		L42 T43 A46 E49 L83 M112 L119 L211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dy8, PDBe:5dy8, PDBj:5dy8
PDBsum5dy8
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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