Structure of PDB 5tn3 Chain B Binding Site BS02

Receptor Information

>5tn3 Chain B (length=243) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

• Ligand ID: 7FS
• InChI: InChI=1S/C27H35NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1
• InChIKey: LVNCYXCFAYKFQG-VKINHPFQSA-N
• SMILES:
  ACDLabs 12.01: c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C
  CACTVS 3.385: CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1
  CACTVS 3.385: CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
  OpenEye OEToolkits 2.0.6: CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
  OpenEye OEToolkits 2.0.6: CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
• Formula: C27 H35 N O
• Name: (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
• ZINC: ZINC000584905402
• PDB chain: 5tn3 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tn3 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.543 Å
• Binding residue (original residue number in PDB): A350 E353 L391 M421 L525
• Binding residue (residue number reindexed from 1): A47 E50 L88 M118 L219
• Annotation score: 1

External links

• PDB: RCSB:5tn3, PDBe:5tn3, PDBj:5tn3
• PDBsum: 5tn3
• PubMed: 28042045
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)