Structure of PDB 5e19 Chain A Binding Site BS02

Receptor Information
>5e19 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID5K7
InChIInChI=1S/C22H24O4/c1-26-21(25)14-15-2-4-16(5-3-15)22(17-6-10-19(23)11-7-17)18-8-12-20(24)13-9-18/h6-13,15,23-24H,2-5,14H2,1H3
InChIKeyANBKAPQYIYCLKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C[CH]1CC[C](CC1)=[C](c2ccc(O)cc2)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2COC(=O)CC1CCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)CC1
ACDLabs 12.01Oc3ccc(\C(=C1/CCC(CC(=O)OC)CC1)c2ccc(cc2)O)cc3
FormulaC22 H24 O4
Namemethyl {4-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}acetate
ChEMBLCHEMBL207728
DrugBank
ZINCZINC000013685677
PDB chain5e19 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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PDB5e19 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 M421 I424 H524
Binding residue
(residue number reindexed from 1)		L42 T43 A46 E49 L83 M117 I120 H209
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5e19, PDBe:5e19, PDBj:5e19
PDBsum5e19
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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