Structure of PDB 2ewp Chain C Binding Site BS01

Receptor Information
>2ewp Chain C (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLEA
Ligand information
Ligand IDTXF
InChIInChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
InChIKeyZVSFNBNLNLXEFQ-RQZHXJHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(O)cc3
CACTVS 3.341CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(cc3)O
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)/C(=C(/CCCO)\c2ccccc2)/c3ccc(cc3)O
ACDLabs 10.04O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CCCO)CCN(C)C
FormulaC27 H31 N O3
Name(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL;
GSK5182
ChEMBLCHEMBL201013
DrugBank
ZINCZINC000014978677
PDB chain2ewp Chain C Residue 503 [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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PDB2ewp Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C269 A272 D273 E275 V313 Y326 N346 H434 F435 L440
Binding residue
(residue number reindexed from 1)		C36 A39 D40 E42 V80 Y93 N113 H201 F202 L207
Annotation score1
Binding affinityMOAD: ic50=0.079uM
BindingDB: IC50=77nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ewp, PDBe:2ewp, PDBj:2ewp
PDBsum2ewp
PubMed16307879
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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