Structure of PDB 5tld Chain A Binding Site BS02

Receptor Information

>5tld Chain A (length=230) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSG
VYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 6WV
• InChI: InChI=1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1
• InChIKey: KXSGDIXLRIAMPQ-DJCPXJLLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CC12CCC3c4ccc(cc4CCC3C1CCC2Nc5ccccc5)O
  OpenEye OEToolkits 2.0.5: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2Nc5ccccc5)O
  CACTVS 3.385: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2Nc5ccccc5
  CACTVS 3.385: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2Nc5ccccc5
• Formula: C24 H29 N O
• Name: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• ZINC: ZINC000584905082
• PDB chain: 5tld Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tld Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.375 Å
• Binding residue (original residue number in PDB): M343 E353 L387 M388 L391 E419 M421 H524
• Binding residue (residue number reindexed from 1): M36 E46 L80 M81 L84 E112 M114 H206
• Annotation score: 1

External links

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