Structure of PDB 2zas Chain A Binding Site BS01

Receptor Information
>2zas 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 ID1OH
InChIInChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
InChIKeyQBDSZLJBMIMQRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(c1ccccc1)c2ccc(cc2)O
CACTVS 3.341CC(C)(c1ccccc1)c2ccc(O)cc2
ACDLabs 10.04Oc1ccc(cc1)C(c2ccccc2)(C)C
FormulaC15 H16 O
Name4-(1-methyl-1-phenylethyl)phenol;
2-(4'-Hydroxyphenyl)-2-phenylpropane;
4-alpha-Cumylphenol
ChEMBLCHEMBL194805
DrugBankDB06902
ZINCZINC000001085204
PDB chain2zas Chain A Residue 460 [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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PDB2zas ERRgamma tethers strongly bisphenol A and 4-alpha-cumylphenol in an induced-fit manner
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L268 E275 M306 L309 Y326 L345 I349 F435
Binding residue
(residue number reindexed from 1)		L37 E44 M75 L78 Y95 L114 I118 F204
Annotation score1
Binding affinityMOAD: ic50=13.9nM
PDBbind-CN: -logKd/Ki=7.86,IC50=13.9nM
BindingDB: IC50=13.9nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2zas, PDBe:2zas, PDBj:2zas
PDBsum2zas
PubMed18582436
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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