Structure of PDB 7wnv Chain C Binding Site BS01

Receptor Information

>7wnv Chain C (length=219) Species: 9606 (Homo sapiens)

ALSLTADQMVSALLDAEPPILYSEYRPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGKD
HIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGME
HLYSMKCVPLSDLLLEMLD

Ligand information

• Ligand ID: 2I9
• InChI: InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
• InChIKey: NDTWSGVXBKXSCE-ARJAWSKDSA-N
• SMILES:
  CACTVS 3.385: CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
  CACTVS 3.385: CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
  OpenEye OEToolkits 2.0.7: CN(C)C(=O)/C=C\CNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
• Formula: C28 H28 N2 O5 S
• Name: (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
• PDB chain: 7wnv Chain C Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7wnv Structure of the ligand binding domain of estrogen receptor alpha in complex with covalent inhibitor CO9
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): M343 L346 T347 A350 E353 W383 L387 I424 H524 L525 Y526 C530
• Binding residue (residue number reindexed from 1): M34 L37 T38 A41 E44 W74 L78 I115 H201 L202 Y203 C207
• Annotation score: 1

External links

• PDB: RCSB:7wnv, PDBe:7wnv, PDBj:7wnv
• PDBsum: 7wnv
• PubMed: 37871388
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)