Structure of PDB 4mg6 Chain A Binding Site BS02

Receptor Information
>4mg6 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]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID27G
InChIInChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyIRIAEXORFWYRCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2
ACDLabs 12.01O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC
FormulaC19 H20 O4
Namebenzyl butyl benzene-1,2-dicarboxylate
ChEMBLCHEMBL1450327
DrugBank
ZINCZINC000001696593
PDB chain4mg6 Chain A Residue 601 [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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PDB4mg6 Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L346 L349 A350 E353 M388 F404 M421 I424 L428
Binding residue
(residue number reindexed from 1)		L42 L45 A46 E49 M84 F100 M111 I114 L118
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,Kd=2.42uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mg6, PDBe:4mg6, PDBj:4mg6
PDBsum4mg6
PubMed25260197
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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