Structure of PDB 5kcd Chain A Binding Site BS02

Receptor Information

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

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHM
SNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: OB2
• InChI: InChI=1S/C25H23NO5S/c1-26(18-5-3-2-4-6-18)32(29,30)22-15-21-23(16-7-11-19(27)12-8-16)24(25(22)31-21)17-9-13-20(28)14-10-17/h2-14,21-22,25,27-28H,15H2,1H3/t21-,22+,25+/m0/s1
• InChIKey: HSQGBJYGRBCENH-SGIRGMQISA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CN(c1ccccc1)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
  CACTVS 3.385: CN(c1ccccc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  CACTVS 3.385: CN(c1ccccc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
  OpenEye OEToolkits 1.9.2: CN(c1ccccc1)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
  ACDLabs 12.01: c1c(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4ccccc4)C)=O)c5ccc(O)cc5
• Formula: C25 H23 N O5 S
• Name: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
• ZINC: ZINC000584905636
• PDB chain: 5kcd Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kcd Full antagonism of the estrogen receptor without a prototypical ligand side chain.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): M343 L346 T347 E353 L387 M388 L391 F404 V418 G420 M421 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): M39 L42 T43 E49 L83 M84 L87 F100 V114 G116 M117 I120 G204 H207 L208
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.74uM

External links

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