Structure of PDB 5tlo Chain A Binding Site BS02

Receptor Information

>5tlo Chain A (length=229) Species: 9606 (Homo sapiens)

LALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELVHM
INWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPN
LLLDRNEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFK
SLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 7EE
• InChI: InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
• InChIKey: FQPSDHHNLDJLLV-JMTTVTNBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O
  ACDLabs 12.01: c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O
  OpenEye OEToolkits 2.0.6: CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)O)O
  CACTVS 3.385: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5
  CACTVS 3.385: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5
• Formula: C26 H29 N O2
• Name: (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
• ChEMBL: CHEMBL603966
• ZINC: ZINC000045388584
• PDB chain: 5tlo Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tlo Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): M343 E353 L387 M421
• Binding residue (residue number reindexed from 1): M36 E46 L80 M109
• Annotation score: 1
• Binding affinity: BindingDB: EC50=10nM

External links

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