Structure of PDB 5tm5 Chain B Binding Site BS02

Receptor Information

>5tm5 Chain B (length=233) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 7EV
• InChI: InChI=1S/C29H27BrO8S/c30-20-8-14-23(15-9-20)38-39(34,35)25-17-24-27(28(29(25)37-24)19-4-10-21(31)11-5-19)18-6-12-22(13-7-18)36-16-2-1-3-26(32)33/h4-15,24-25,29,31H,1-3,16-17H2,(H,32,33)/t24-,25+,29+/m0/s1
• InChIKey: LSALAYUZMCPLPU-BOCWGRARSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O
  CACTVS 3.385: OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
  CACTVS 3.385: OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O
  ACDLabs 12.01: C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O
• Formula: C29 H27 Br O8 S
• Name: 5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid
• ZINC: ZINC000584905401
• PDB chain: 5tm5 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tm5 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): T347 E353 L387 L391 M421 I424 G521 H524
• Binding residue (residue number reindexed from 1): T44 E50 L84 L88 M116 I119 G206 H209
• Annotation score: 1

External links

• PDB: RCSB:5tm5, PDBe:5tm5, PDBj:5tm5
• PDBsum: 5tm5
• PubMed: 28042045
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)