Structure of PDB 5dxr Chain A Binding Site BS02

Receptor Information
>5dxr 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 ID5HW
InChIInChI=1S/C20H22O2/c1-14-3-2-4-17(13-14)20(15-5-9-18(21)10-6-15)16-7-11-19(22)12-8-16/h5-12,14,21-22H,2-4,13H2,1H3/t14-/m1/s1
InChIKeyQUCLTMSWCMCJJC-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01Oc1ccc(cc1)/C(c2ccc(O)cc2)=C3/CC(CCC3)C
OpenEye OEToolkits 1.9.2CC1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
OpenEye OEToolkits 1.9.2C[C@@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1
CACTVS 3.385C[C@@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
FormulaC20 H22 O2
Name4,4'-{[(3R)-3-methylcyclohexylidene]methanediyl}diphenol
ChEMBL
DrugBank
ZINCZINC000584904863
PDB chain5dxr 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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PDB5dxr 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 M421 I424 L525
Binding residue
(residue number reindexed from 1)		L43 T44 A47 E50 L84 M118 I121 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dxr, PDBe:5dxr, PDBj:5dxr
PDBsum5dxr
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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