Structure of PDB 1vjb Chain A Binding Site BS01

Receptor Information
>1vjb Chain A (length=208) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLE
Ligand information
Ligand IDOHT
InChIInChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKeyTXUZVZSFRXZGTL-QPLCGJKRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
OpenEye OEToolkits 1.5.0CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
OpenEye OEToolkits 1.5.0CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
ACDLabs 10.04O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
CACTVS 3.341CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
FormulaC26 H29 N O2
Name4-HYDROXYTAMOXIFEN
ChEMBLCHEMBL489
DrugBankDB04468
ZINCZINC000000902197
PDB chain1vjb Chain A Residue 100 [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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PDB1vjb Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		L268 C269 A272 D273 E275 V313 Y326 L345
Binding residue
(residue number reindexed from 1)		L35 C36 A39 D40 E42 V80 Y93 L112
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,IC50=0.013uM
BindingDB: IC50=1350nM,EC50=15nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1vjb, PDBe:1vjb, PDBj:1vjb
PDBsum1vjb
PubMed15161930
UniProtP62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)

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