Structure of PDB 4znv Chain A Binding Site BS02

Receptor Information

>4znv Chain A (length=237) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLHAP

Ligand information

• Ligand ID: 4Q7
• InChI: InChI=1S/C25H22O7S/c1-30-19-4-2-3-5-20(19)32-33(28,29)22-14-21-23(15-6-10-17(26)11-7-15)24(25(22)31-21)16-8-12-18(27)13-9-16/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
• InChIKey: NLMJEHBWNOTMAI-SGIRGMQISA-N
• SMILES:
  ACDLabs 12.01: c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(cccc4)OC)=O)c5ccc(O)cc5
  CACTVS 3.385: COc1ccccc1O[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: COc1ccccc1OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: COc1ccccc1O[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: COc1ccccc1OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
• Formula: C25 H22 O7 S
• Name: 2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
• ZINC: ZINC000584904982
• PDB chain: 4znv Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4znv Predictive features of ligand-specific signaling through the estrogen receptor.
• Resolution: 1.771 Å
• Binding residue (original residue number in PDB): M343 E353 L387 M388 L391 F404 G420 M421 I424 H524 L525 L540
• Binding residue (residue number reindexed from 1): M39 E49 L83 M84 L87 F100 G116 M117 I120 H209 L210 L225
• Annotation score: 1

External links

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