Structure of PDB 4mg6 Chain B Binding Site BS02

Receptor Information
>4mg6 Chain B (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFLDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
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 B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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
Binding residue
(residue number reindexed from 1)		L44 L47 A48 E51 M86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4mg6, PDBe:4mg6, PDBj:4mg6
PDBsum4mg6
PubMed25260197
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]