Structure of PDB 5kcc Chain A Binding Site BS02

Receptor Information

>5kcc Chain A (length=237) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: OB1
• InChI: InChI=1S/C24H21NO5S/c26-18-10-6-15(7-11-18)22-20-14-21(31(28,29)25-17-4-2-1-3-5-17)24(30-20)23(22)16-8-12-19(27)13-9-16/h1-13,20-21,24-27H,14H2/t20-,21+,24+/m0/s1
• InChIKey: HRIRAPQMJVLREA-YZUZCNPQSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5
  CACTVS 3.385: Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Nc4ccccc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)NS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
  ACDLabs 12.01: c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)NS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
• Formula: C24 H21 N O5 S
• Name: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
• ZINC: ZINC000217097601
• PDB chain: 5kcc Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kcc Full antagonism of the estrogen receptor without a prototypical ligand side chain.
• Resolution: 2.386 Å
• Binding residue (original residue number in PDB): M343 L346 T347 E353 M388 L391 F404 M421 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): M39 L42 T43 E49 M84 L87 F100 M117 I120 G210 H213 L214
• Annotation score: 1

External links

• PDB: RCSB:5kcc, PDBe:5kcc, PDBj:5kcc
• PDBsum: 5kcc
• PubMed: 27870835
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)