Structure of PDB 5kro Chain B Binding Site BS02

Receptor Information

>5kro Chain B (length=228) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYDPTRPSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVPLSDLLLEMLDAH

Ligand information

• Ligand ID: 6WW
• InChI: InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
• InChIKey: IDPMXHQQTVPBJQ-VAFBSOEGSA-N
• SMILES:
  CACTVS 3.385: CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5
  OpenEye OEToolkits 2.0.5: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2N(C)c5ccccc5)O
  OpenEye OEToolkits 2.0.5: CC12CCC3c4ccc(cc4CCC3C1CCC2N(C)c5ccccc5)O
  CACTVS 3.385: CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)c5ccccc5
• Formula: C25 H31 N O
• Name: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• ZINC: ZINC000584905041
• PDB chain: 5kro Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kro Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): E353 L387 M421 H524 L525
• Binding residue (residue number reindexed from 1): E47 L81 M112 H206 L207
• Annotation score: 1

External links

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