Structure of PDB 4znw Chain B Binding Site BS02

Receptor Information

>4znw Chain B (length=228) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRH
MSNKGMEHLYSMKVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: OBM
• InChI: InChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
• InChIKey: CUIVJALDVYFMBH-YZUZCNPQSA-N
• SMILES:
  ACDLabs 12.01: c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)Br)(=O)=O)c5ccc(cc5)O)O
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)O
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O)O
• Formula: C24 H19 Br O6 S
• Name: 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000584905632
• PDB chain: 4znw Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4znw Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 2.31 Å
• Binding residue (original residue number in PDB): M343 T347 E353 L387 L391 F404 E419 G420 M421 I424 H524 L525 K529
• Binding residue (residue number reindexed from 1): M39 T43 E49 L83 L87 F100 E115 G116 M117 I120 H208 L209 K213
• Annotation score: 1

External links

• PDB: RCSB:4znw, PDBe:4znw, PDBj:4znw
• PDBsum: 4znw
• PubMed: 27107013
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)