Structure of PDB 2ewp Chain A Binding Site BS01

Receptor Information
>2ewp Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGW
AKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIM
DEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHI
EDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAV
QHFYNIKLEGKVPMHKLFLEMLEA
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 A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 L309 V313 Y326 N346 F435 L440 E441
Binding residue
(residue number reindexed from 1)		C37 A40 D41 E43 L77 V81 Y94 N114 F203 L208 E209
Annotation score1
Binding affinityMOAD: ic50=0.079uM
PDBbind-CN: -logKd/Ki=7.10,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)

[Back to BioLiP]