Structure of PDB 2e2r Chain A Binding Site BS01

Receptor Information
>2e2r Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIG
WAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYI
MDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMH
IEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKA
VQHFYNIKLEGKVPMHKLFLEMLEAKV
Ligand information
Ligand ID2OH
InChIInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyIISBACLAFKSPIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
OpenEye OEToolkits 1.5.0CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
CACTVS 3.341CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
FormulaC15 H16 O2
Name4,4'-PROPANE-2,2-DIYLDIPHENOL;
4,4'-ISOPROPYLIDENEDIPHENOL;
BISPHENOL A
ChEMBLCHEMBL418971
DrugBankDB06973
ZINCZINC000000056434
PDB chain2e2r Chain A Residue 1401 [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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PDB2e2r Structural Evidence for Endocrine Disruptor Bisphenol A Binding to Human Nuclear Receptor ERR{gamma}
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L268 E275 M306 L309 Y326 N346 I349 F435 V458
Binding residue
(residue number reindexed from 1)		L37 E44 M75 L78 Y95 N115 I118 F204 V227
Annotation score1
Binding affinityMOAD: Kd=5.5nM
PDBbind-CN: -logKd/Ki=8.26,Kd=5.5nM
BindingDB: IC50=13.1nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2e2r, PDBe:2e2r, PDBj:2e2r
PDBsum2e2r
PubMed17761695
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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