Structure of PDB 3uuc Chain D Binding Site BS01

Receptor Information
>3uuc Chain D (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKVVPLYDLLLEMLDAHRLHAP
Ligand information
Ligand ID0D1
InChIInChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
InChIKeyOWEYKIWAZBBXJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)O)O
ACDLabs 12.01Cl/C(Cl)=C(/c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.370Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2
FormulaC14 H10 Cl2 O2
Name4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
ChEMBLCHEMBL592305
DrugBank
ZINCZINC000000508310
PDB chain3uuc Chain D Residue 1 [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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PDB3uuc Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 F404 L525
Binding residue
(residue number reindexed from 1)		L40 T41 A44 E47 L81 F98 L208
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3uuc, PDBe:3uuc, PDBj:3uuc
PDBsum3uuc
PubMed22927406
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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