Structure of PDB 2iok Chain A Binding Site BS01

Receptor Information

>2iok Chain A (length=227) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYEASMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFL
SSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKPLYDLLLEML

Ligand information

• Ligand ID: IOK
• InChI: InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
• InChIKey: APLJSSOXDWUNGV-GOSISDBHSA-N
• SMILES:
  CACTVS 3.341: C[CH](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4
  ACDLabs 10.04: O=C(NC(C)CCc1ccc(O)cc1)Cc3c2ccccc2nc3c4ccccc4
  CACTVS 3.341: C[C@H](CCc1ccc(O)cc1)NC(=O)Cc2c([nH]c3ccccc23)c4ccccc4
  OpenEye OEToolkits 1.5.0: CC(CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4ccccc4
  OpenEye OEToolkits 1.5.0: C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4ccccc4
• Formula: C26 H26 N2 O2
• Name: N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE
• ChEMBL: CHEMBL391910
• DrugBank: DB07991
• ZINC: ZINC000016052185
• PDB chain: 2iok Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2iok Estrogen receptor ligands. Part 16: 2-Aryl indoles as highly subtype selective ligands for ERalpha
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): M343 A350 E353 L384 F404 L428 H524 L525
• Binding residue (residue number reindexed from 1): M31 A38 E41 L72 F92 L116 H212 L213
• Annotation score: 1
• Binding affinity: MOAD: ic50=1nM
  PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
  BindingDB: IC50=1nM

External links

• PDB: RCSB:2iok, PDBe:2iok, PDBj:2iok
• PDBsum: 2iok
• PubMed: 17289385
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)