Structure of PDB 1zky Chain A Binding Site BS02

Receptor Information

>1zky Chain A (length=239) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

• Ligand ID: 689
• InChI: InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
• InChIKey: DTZWKYVREFMAJA-QXWBOSQLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]1C=C([C@@H]2[C@@H]([C@]1(CO[C@@H]2c3ccc(cc3)O)CO)C)C
  OpenEye OEToolkits 1.5.0: CC1C=C(C2C(C1(COC2c3ccc(cc3)O)CO)C)C
  CACTVS 3.341: C[CH]1C=C(C)[CH]2[CH](C)[C]1(CO)CO[CH]2c3ccc(O)cc3
  CACTVS 3.341: C[C@H]1C=C(C)[C@@H]2[C@H](C)[C@@]1(CO)CO[C@@H]2c3ccc(O)cc3
  ACDLabs 10.04: Oc1ccc(cc1)C2OCC3(C(C=C(C2C3C)C)C)CO
• Formula: C18 H24 O3
• Name: 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
• DrugBank: DB07195
• ZINC: ZINC000038190856
• PDB chain: 1zky Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zky Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): M343 E353 L387 F404 M421 H524
• Binding residue (residue number reindexed from 1): M40 E50 L84 F101 M118 H214
• Annotation score: 1
• Binding affinity: MOAD: Ki=560nM
  PDBbind-CN: -logKd/Ki=6.25,Ki=560nM

External links

• PDB: RCSB:1zky, PDBe:1zky, PDBj:1zky
• PDBsum: 1zky
• PubMed: 16648639
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)