Structure of PDB 4mg7 Chain B Binding Site BS02

Receptor Information

>4mg7 Chain B (length=235) Species: 9606 (Homo sapiens)

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 27H
• InChI: InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
• InChIKey: CYSHNJQMYORNJI-YUVXSKOASA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
  CACTVS 3.385: CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
  OpenEye OEToolkits 1.7.6: CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
  CACTVS 3.385: CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
  ACDLabs 12.01: O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
• Formula: C22 H30 O4
• Name: ferutinine;
  (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
• ChEMBL: CHEMBL465040
• ZINC: ZINC000002564854
• PDB chain: 4mg7 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4mg7 Structural and functional profiling of environmental ligands for estrogen receptors.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): L349 A350 E353
• Binding residue (residue number reindexed from 1): L47 A48 E51
• Annotation score: 1
• Binding affinity: BindingDB: IC50=33nM

External links

• PDB: RCSB:4mg7, PDBe:4mg7, PDBj:4mg7
• PDBsum: 4mg7
• PubMed: 25260197
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)