Structure of PDB 3uuc Chain A Binding Site BS01

Receptor Information
>3uuc Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTREASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKYDLLLEML
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 A 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)		T347 E353 L387
Binding residue
(residue number reindexed from 1)		T40 E46 L80
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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