Structure of PDB 2qe4 Chain B Binding Site BS01

Receptor Information

>2qe4 Chain B (length=204) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVP
GFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQG
KSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEKDH
IHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEH
LYSM

Ligand information

• Ligand ID: JJ3
• InChI: InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
• InChIKey: RHQLNMNKTIOREN-AOIWGVFYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O
  OpenEye OEToolkits 1.5.0: COCc1cc(cc2c1OC(C3C2CCC3)c4ccc(cc4)O)O
  CACTVS 3.341: COCc1cc(O)cc2[CH]3CCC[CH]3[CH](Oc12)c4ccc(O)cc4
  ACDLabs 10.04: Oc1ccc(cc1)C4Oc2c(cc(O)cc2C3CCCC34)COC
  CACTVS 3.341: COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c4ccc(O)cc4
• Formula: C20 H22 O4
• Name: (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
• ChEMBL: CHEMBL236086
• DrugBank: DB08020
• ZINC: ZINC000006716343
• PDB chain: 2qe4 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qe4 Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: Functionalization of the benzopyran A-ring.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): M343 L346 A350 E353 F404 H524 L525
• Binding residue (residue number reindexed from 1): M28 L31 A35 E38 F89 H200 L201
• Annotation score: 1
• Binding affinity: MOAD: Ki=11nM
  BindingDB: Ki=11nM

External links

• PDB: RCSB:2qe4, PDBe:2qe4, PDBj:2qe4
• PDBsum: 2qe4
• PubMed: 17662603
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)