Structure of PDB 3l03 Chain A Binding Site BS02

Receptor Information

>3l03 Chain A (length=236) Species: 9606 (Homo sapiens)

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

• Ligand ID: 4OH
• InChI: InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
• InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N
• SMILES:
  CACTVS 3.352: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
  CACTVS 3.352: C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1[CH](O)[CH](O)[CH]2O
  OpenEye OEToolkits 1.7.0: CC12CCC3c4ccc(cc4CCC3C1C(C(C2O)O)O)O
  OpenEye OEToolkits 1.7.0: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1[C@H]([C@H]([C@@H]2O)O)O)O
• Formula: C18 H24 O4
• Name: (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene-3,15,16,17-tetrol;
  Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
• ChEMBL: CHEMBL1230314
• DrugBank: DB12235
• ZINC: ZINC000005764481
• PDB chain: 3l03 Chain A Residue 551

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3l03 Crystal Structure of human Estrogen Receptor alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II peptide and Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol
• Resolution: 1.896 Å
• Binding residue (original residue number in PDB): E353 L387 M388 F404 I424 G521 H524 L525
• Binding residue (residue number reindexed from 1): E49 L83 M84 F100 I120 G209 H212 L213
• Annotation score: 1
• Binding affinity: BindingDB: Ki=4.9nM

External links

• PDB: RCSB:3l03, PDBe:3l03, PDBj:3l03
• PDBsum: 3l03
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)