Structure of PDB 7qvl Chain A Binding Site BS01

Receptor Information

>7qvl Chain A (length=231) Species: 9606 (Homo sapiens)

GSHMALSLTADQMVSALLDAEPPILYSEYSMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYEE
KDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKG
MEHLYSMKSKNVVPSYDLLLEMLDAHRLHAP

Ligand information

• Ligand ID: GZI
• InChI: InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1
• InChIKey: JMHAEPDWKOSCPH-RYUVBPIJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(c(cnc1OCCNCCCF)F)C2c3c(c4ccccc4[nH]3)CC(N2CC(C)C(=O)O)C
  CACTVS 3.385: C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@H](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F
  OpenEye OEToolkits 2.0.7: Cc1c(c(cnc1OCCNCCCF)F)[C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2C[C@@H](C)C(=O)O)C
  CACTVS 3.385: C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F
• Formula: C27 H34 F2 N4 O3
• Name: (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
• PDB chain: 7qvl Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qvl Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L346 T347 L349 A350 D351 E353 F404 M421 G521 H524 L525 V533 V534 P535 L539
• Binding residue (residue number reindexed from 1): L35 T36 L38 A39 D40 E42 F93 M110 G200 H203 L204 V212 V213 P214 L218
• Annotation score: 1

External links

• PDB: RCSB:7qvl, PDBe:7qvl, PDBj:7qvl
• PDBsum: 7qvl
• PubMed: 36727211
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)