Structure of PDB 7r62 Chain A Binding Site BS01

Receptor Information

>7r62 Chain A (length=234) Species: 9606 (Homo sapiens)

TADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKSVVPSYDLLLEMLDAHR

Ligand information

• Ligand ID: 3YJ
• InChI: InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1
• InChIKey: UUJHTDRJNXJHMK-XEXYCPDTSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O
  ACDLabs 12.01: CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
  OpenEye OEToolkits 2.0.7: CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
  CACTVS 3.385: CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
  CACTVS 3.385: CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
• Formula: C33 H53 N O3
• Name: 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
• PDB chain: 7r62 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7r62 Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): L346 A350 D351 E353 L387 F404 I424 H524 V533 P535 L539
• Binding residue (residue number reindexed from 1): L36 A40 D41 E43 L77 F94 I114 H212 V219 P221 L225
• Annotation score: 1

External links

• PDB: RCSB:7r62, PDBe:7r62, PDBj:7r62
• PDBsum: 7r62
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)