Structure of PDB 9bu1 Chain B Binding Site BS01

Receptor Information

>9bu1 Chain B (length=206) Species: 9606 (Homo sapiens)

SLTADQMVSALLDAEPPILYSSMMGLLTNLADRELVHMINWAKRVPGFVD
LTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQEGMVE
IFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYLEEKDHIHRVLDKI
TDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLVPLSDLL
LEMLDA

Ligand information

• Ligand ID: A1ASN
• InChI: InChI=1S/C31H34N2O3/c1-2-16-32-19-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)17-25(28)18-31(14-15-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,17,22,29,34H,2,14-16,18-21H2,1H3/t29-/m1/s1
• InChIKey: LOIMCQIANZASAV-GDLZYMKVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
  CACTVS 3.385: CCCN1CC(COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
  CACTVS 3.385: CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
  OpenEye OEToolkits 2.0.7: CCCN1CC(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
  ACDLabs 12.01: CCCN1CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
• Formula: C31 H34 N2 O3
• Name: [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
• PDB chain: 9bu1 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9bu1 publication coming soon
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): L346 A350 D351 E353 W383 M388 L391 F404 M421 I424
• Binding residue (residue number reindexed from 1): L27 A31 D32 E34 W64 M69 L72 F85 M98 I101
• Annotation score: 1

External links

• PDB: RCSB:9bu1, PDBe:9bu1, PDBj:9bu1
• PDBsum: 9bu1
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)