Structure of PDB 5dxm Chain A Binding Site BS02

Receptor Information
>5dxm Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5J0
InChIInChI=1S/C22H24O2/c23-19-12-10-17(11-13-19)22(18-8-3-9-20(24)14-18)21-15-4-1-5-16(21)7-2-6-15/h3,8-16,23-24H,1-2,4-7H2/b22-21-/t15-,16+
InChIKeyMPHSLLGYXNIWMO-MVFCNCFGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1CCC\2CCCC1C/2=C(/c3cccc(c3)O)c4ccc(cc4)O
CACTVS 3.385Oc1ccc(cc1)[C](c2cccc(O)c2)=[C]3C4C[CH2]CC3CCC4
OpenEye OEToolkits 1.9.2c1cc(cc(c1)O)C(=C2C3CCCC2CCC3)c4ccc(cc4)O
FormulaC22 H24 O2
Name3-[(E)-(1s,5s)-bicyclo[3.3.1]non-9-ylidene(4-hydroxyphenyl)methyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain5dxm 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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PDB5dxm Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 M388 M421 L525
Binding residue
(residue number reindexed from 1)		L42 T43 A46 E49 M84 M117 L211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dxm, PDBe:5dxm, PDBj:5dxm
PDBsum5dxm
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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