Structure of PDB 1yin Chain A Binding Site BS01

Receptor Information

>1yin Chain A (length=241) Species: 9606 (Homo sapiens)

ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMVVPLYDLLLEMLDAHRLHA

Ligand information

• Ligand ID: CM3
• InChI: InChI=1S/C29H32FNO4/c1-19-26(20-5-9-22(32)10-6-20)29(35-25-14-13-24(33)28(30)27(19)25)21-7-11-23(12-8-21)34-18-17-31-15-3-2-4-16-31/h5-14,19,26,29,32-33H,2-4,15-18H2,1H3/t19-,26+,29-/m0/s1
• InChIKey: KOYRLVBQHJNLQX-IFVHXUSFSA-N
• SMILES:
  CACTVS 3.341: C[CH]1[CH]([CH](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
  OpenEye OEToolkits 1.5.0: C[C@@H]1c2c(ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
  CACTVS 3.341: C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
  OpenEye OEToolkits 1.5.0: CC1c2c(ccc(c2F)O)OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
  ACDLabs 10.04: Fc5c(O)ccc4OC(c2ccc(OCCN1CCCCC1)cc2)C(c3ccc(O)cc3)C(c45)C
• Formula: C29 H32 F N O4
• Name: (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
• ChEMBL: CHEMBL180146
• ZINC: ZINC000003948747
• PDB chain: 1yin Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1yin Estrogen receptor ligands. Part 10: Chromanes: old scaffolds for new SERAMs.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): L346 T347 A350 D351 E353 L354 W383 F404 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): L40 T41 A44 D45 E47 L48 W77 F98 I118 G215 H218 L219
• Annotation score: 1
• Binding affinity: MOAD: ic50=1.4nM
  BindingDB: IC50=0.8nM

External links

• PDB: RCSB:1yin, PDBe:1yin, PDBj:1yin
• PDBsum: 1yin
• PubMed: 15745820
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)