Structure of PDB 6zor Chain A Binding Site BS01

Receptor Information

>6zor Chain A (length=238) Species: 9606 (Homo sapiens)

GSHMALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLI
LSHIRHMSNKGMEHLYSMVVPSYDLLLEMLDAHRLHAP

Ligand information

• Ligand ID: QNH
• InChI: InChI=1S/C24H29F3N6/c1-3-8-32-12-17(13-32)30-16-4-6-22(28-10-16)23-18-5-7-21-20(11-29-31-21)19(18)9-15(2)33(23)14-24(25,26)27/h4-7,10-11,15,17,23,30H,3,8-9,12-14H2,1-2H3,(H,29,31)/t15-,23+/m1/s1
• InChIKey: FWSFTJSCWGLGOE-CMJOXMDJSA-N
• SMILES:
  CACTVS 3.385: CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[CH](C)Cc4c3ccc5[nH]ncc45
  CACTVS 3.385: CCCN1CC(C1)Nc2ccc(nc2)[C@H]3N(CC(F)(F)F)[C@H](C)Cc4c3ccc5[nH]ncc45
  OpenEye OEToolkits 2.0.7: CCCN1CC(C1)Nc2ccc(nc2)[C@@H]3c4ccc5c(c4C[C@H](N3CC(F)(F)F)C)cn[nH]5
  OpenEye OEToolkits 2.0.7: CCCN1CC(C1)Nc2ccc(nc2)C3c4ccc5c(c4CC(N3CC(F)(F)F)C)cn[nH]5
• Formula: C24 H29 F3 N6
• Name: 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine
• PDB chain: 6zor Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zor Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): M343 L346 T347 A350 D351 E353 L384 L387 L391 R394 F404 G521 L525 V533 P535
• Binding residue (residue number reindexed from 1): M41 L44 T45 A48 D49 E51 L82 L85 L89 R92 F102 G211 L215 V219 P221
• Annotation score: 1

External links

• PDB: RCSB:6zor, PDBe:6zor, PDBj:6zor
• PDBsum: 6zor
• PubMed: 32910656
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)