Structure of PDB 2b1v Chain A Binding Site BS02

Receptor Information

>2b1v Chain A (length=236) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 458
• InChI: InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
• InChIKey: XXIFNRNIQJKFLP-XHSDSOJGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
  CACTVS 3.341: CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
  OpenEye OEToolkits 1.5.0: CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
  ACDLabs 10.04: Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
  CACTVS 3.341: CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3
• Formula: C16 H20 O3
• Name: 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
• ChEMBL: CHEMBL193676
• DrugBank: DB07086
• ZINC: ZINC000013643322
• PDB chain: 2b1v Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2b1v Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E353 L391 F404 M421 H524
• Binding residue (residue number reindexed from 1): E49 L87 F100 M117 H212
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.8uM
  PDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM

External links

• PDB: RCSB:2b1v, PDBe:2b1v, PDBj:2b1v
• PDBsum: 2b1v
• PubMed: 16648639
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)