Structure of PDB 5krh Chain A Binding Site BS02

Receptor Information

>5krh Chain A (length=231) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 6WN
• InChI: InChI=1S/C25H26O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,13-14,21-23,26H,7,9,11-12,15H2,1H3/b18-13+/t21-,22-,23+,25+/m1/s1
• InChIKey: QXZFHNQLOFFUHO-XCFFBTTBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C/C(=C\c5ccccc5)/C2=O)O
  CACTVS 3.385: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC(=Cc5ccccc5)C2=O
  CACTVS 3.385: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O
  OpenEye OEToolkits 2.0.5: CC12CCC3c4ccc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O
• Formula: C25 H26 O2
• Name: (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[ a]phenanthren-17-one;
  16-benzylidene estrone
• ChEMBL: CHEMBL1628056
• ZINC: ZINC000013681698
• PDB chain: 5krh Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5krh Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
• Resolution: 2.243 Å
• Binding residue (original residue number in PDB): E353 G420 M421 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): E47 G114 M115 I118 G204 H207 L208
• Annotation score: 1

External links

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