Structure of PDB 5dz3 Chain A Binding Site BS02

Receptor Information
>5dz3 Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL
Ligand information
Ligand ID5JX
InChIInChI=1S/C20H21FO2/c21-13-14-1-3-15(4-2-14)20(16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h5-12,14,22-23H,1-4,13H2
InChIKeyRNELYPCZWXQACW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)[C](=[C]2CC[CH](CF)CC2)c3ccc(O)cc3
ACDLabs 12.01Oc3ccc(/C(c1ccc(cc1)O)=C2/CCC(CC2)CF)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=C2CCC(CC2)CF)c3ccc(cc3)O)O
FormulaC20 H21 F O2
Name4,4'-{[4-(fluoromethyl)cyclohexylidene]methanediyl}diphenol
ChEMBLCHEMBL205375
DrugBank
ZINCZINC000013685652
PDB chain5dz3 Chain A Residue 900 [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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PDB5dz3 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		T347 A350 E353 L387 M421 I424 L525
Binding residue
(residue number reindexed from 1)		T41 A44 E47 L81 M115 I118 L207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dz3, PDBe:5dz3, PDBj:5dz3
PDBsum5dz3
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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