Structure of PDB 2qh6 Chain A Binding Site BS02

Receptor Information

>2qh6 Chain A (length=232) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: ODE
• InChI: InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
• InChIKey: NHKDFDHHMHBFLG-COPRSSIGSA-N
• SMILES:
  CACTVS 3.341: CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
  ACDLabs 10.04: O=C(OCC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2ccc(O)cc2
  OpenEye OEToolkits 1.5.0: CCOC(=O)[C@H]1[C@H]([C@H]2C(=C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
  OpenEye OEToolkits 1.5.0: CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OCC
  CACTVS 3.341: CCOC(=O)[CH]1[CH]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4
• Formula: C24 H24 O7
• Name: DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
• DrugBank: DB08320
• ZINC: ZINC000013675708
• PDB chain: 2qh6 Chain A Residue 700

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2qh6 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): M343 T347 E353 F404 M421 F425 G521 H524 L525
• Binding residue (residue number reindexed from 1): M38 T42 E48 F99 M116 F120 G206 H209 L210
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.00,IC50=1uM

External links

• PDB: RCSB:2qh6, PDBe:2qh6, PDBj:2qh6
• PDBsum: 2qh6
• PubMed: 18344977
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)