Structure of PDB 1s9q Chain B Binding Site BS01

Receptor Information

>1s9q Chain B (length=216) Species: 10090 (Mus musculus)

YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIPMHKLFLEMLE

Ligand information

• Ligand ID: OHT
• InChI: InChI=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-
• InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
• SMILES:
  CACTVS 3.341: CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
  OpenEye OEToolkits 1.5.0: CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
  OpenEye OEToolkits 1.5.0: CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
  ACDLabs 10.04: O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
  CACTVS 3.341: CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
• Formula: C26 H29 N O2
• Name: 4-HYDROXYTAMOXIFEN
• ChEMBL: CHEMBL489
• DrugBank: DB04468
• ZINC: ZINC000000902197
• PDB chain: 1s9q Chain B Residue 459

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1s9q Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L268 C269 A272 D273 E275 L309 V313 Y326 A431 F435
• Binding residue (residue number reindexed from 1): L35 C36 A39 D40 E42 L76 V80 Y93 A198 F202
• Annotation score: 1

External links

• PDB: RCSB:1s9q, PDBe:1s9q, PDBj:1s9q
• PDBsum: 1s9q
• PubMed: 15161930
• UniProt: P62509|ERR3_MOUSE Estrogen-related receptor gamma (Gene Name=Esrrg)