Structure of PDB 2gpu Chain A Binding Site BS01

Receptor Information

>2gpu Chain A (length=222) Species: 9606 (Homo sapiens)

YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWA
KHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMD
EDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIE
DVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQ
HFYNIKLEGKVPMHKLFLEMLE

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: 2gpu Chain A Residue 459

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2gpu X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): C269 A272 D273 E275 L309 Y326 F435 L440
• Binding residue (residue number reindexed from 1): C36 A39 D40 E42 L76 Y93 F202 L207
• Annotation score: 1
• Binding affinity: BindingDB: IC50=1350nM,EC50=15nM

External links

• PDB: RCSB:2gpu, PDBe:2gpu, PDBj:2gpu
• PDBsum: 2gpu
• PubMed: 16990259
• UniProt: P62508|ERR3_HUMAN Estrogen-related receptor gamma (Gene Name=ESRRG)