Structure of PDB 7nel Chain B Binding Site BS02

Receptor Information

>7nel Chain B (length=245) Species: 9606 (Homo sapiens)

NSLALSLTADQIISALLEAEPPILYSEYDPSRPFSEAYMMGLLTNLADRE
LVHMINWAKKVPGFVDLSLHDQVHLLESAWLEILMIGLVWRSMDHPGKLL
FAPDLLLDREQGKSVEGMVEIFDMLLATSERFREMKLQREEFVCLKAIIL
LNSGVYTFLSSTLKSLENKEKIHRMLDKITDALIWYMAKSGLSLQQQHQR
LAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: EST
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
• InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
  CACTVS 3.341: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
  CACTVS 3.341: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
  ACDLabs 10.04: Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
• Formula: C18 H24 O2
• Name: ESTRADIOL
• ChEMBL: CHEMBL135
• DrugBank: DB00783
• ZINC: ZINC000013520815
• PDB chain: 7nel Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nel A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure.
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): E353 L387 F404 H524 L525
• Binding residue (residue number reindexed from 1): E50 L84 F101 H221 L222
• Annotation score: 4
• Binding affinity: BindingDB: IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

External links

• PDB: RCSB:7nel, PDBe:7nel, PDBj:7nel
• PDBsum: 7nel
• PubMed: 34006920
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)