Structure of PDB 4mg8 Chain B Binding Site BS02

Receptor Information

>4mg8 Chain B (length=237) Species: 9606 (Homo sapiens)

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

• Ligand ID: 27J
• InChI: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: DWTTZBARDOXEAM-GXTWGEPZSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O
  OpenEye OEToolkits 1.7.6: C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O
  CACTVS 3.385: C[CH]1CCC[CH](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
  ACDLabs 12.01: O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C
  CACTVS 3.385: C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
• Formula: C18 H26 O5
• Name: alpha-zearalanol;
  (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• ChEMBL: CHEMBL450613
• DrugBank: DB11478
• ZINC: ZINC000003831615
• PDB chain: 4mg8 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mg8 Structural and functional profiling of environmental ligands for estrogen receptors.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): L346 L349 A350 E353 L387 M388 L391 M421
• Binding residue (residue number reindexed from 1): L44 L47 A48 E51 L85 M86 L89 M119
• Annotation score: 1

External links

• PDB: RCSB:4mg8, PDBe:4mg8, PDBj:4mg8
• PDBsum: 4mg8
• PubMed: 25260197
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)