Structure of PDB 2g5o Chain B Binding Site BS02

Receptor Information

>2g5o Chain B (length=239) Species: 9606 (Homo sapiens)

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFLEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH

Ligand information

• Ligand ID: DRQ
• InChI: InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1
• InChIKey: ANAMDWGJXBYJEB-OPWFCKQNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
  ACDLabs 10.04: Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C
  OpenEye OEToolkits 1.7.5: CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C
  CACTVS 3.385: CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
  CACTVS 3.385: CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
• Formula: C22 H30 O2
• Name: (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
• DrugBank: DB07678
• ZINC: ZINC000031861332
• PDB chain: 2g5o Chain B Residue 555

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2g5o Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L346 L349 A350 E353 L387 L391 F404 M421 G521 H524 L525
• Binding residue (residue number reindexed from 1): L43 L46 A47 E50 L84 L88 F101 M118 G210 H213 L214
• Annotation score: 1

External links

• PDB: RCSB:2g5o, PDBe:2g5o, PDBj:2g5o
• PDBsum: 2g5o
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)