Structure of PDB 1sqn Chain B Binding Site BS01

Receptor Information

>1sqn Chain B (length=250) Species: 9606 (Homo sapiens)

LIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKW
SKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDL
ILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPL
EGLRSQTQFEEMRSSYIRELIKAIGLRQGVVSSSQRFYQLTKLLDNLHDL
VKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK

Ligand information

• Ligand ID: NDR
• InChI: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
• InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
  CACTVS 3.352: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
  CACTVS 3.352: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
  OpenEye OEToolkits 1.6.1: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
• Formula: C20 H26 O2
• Name: (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
• ChEMBL: CHEMBL1162
• DrugBank: DB00717
• ZINC: ZINC000085205451
• PDB chain: 1sqn Chain B Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sqn Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
• Resolution: 1.451 Å
• Binding residue (original residue number in PDB): L721 Q725 M756 M759 Y890 C891
• Binding residue (residue number reindexed from 1): L39 Q43 M74 M77 Y207 C208
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.4nM
  BindingDB: Kd=0.4nM,Ki=1.9nM,IC50=3.2nM,EC50=2.2nM

External links

• PDB: RCSB:1sqn, PDBe:1sqn, PDBj:1sqn
• PDBsum: 1sqn
• PubMed: 15189034
• UniProt: P06401|PRGR_HUMAN Progesterone receptor (Gene Name=PGR)