Structure of PDB 7n9o Chain A Binding Site BS01

Receptor Information

>7n9o Chain A (length=239) Species: 9606 (Homo sapiens)

SLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTF
LSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKSKNVVPSYDLLLEMLDAHRLH

Ligand information

• Ligand ID: 5YR
• InChI: InChI=1S/C32H51NO3S/c1-4-19-33(3)30(36)12-10-8-6-5-7-9-11-20-37-28-22-23-21-24(34)13-14-25(23)26-17-18-32(2)27(31(26)28)15-16-29(32)35/h13-14,21,26-29,31,34-35H,4-12,15-20,22H2,1-3H3/t26-,27-,28+,29-,31+,32-/m0/s1
• InChIKey: DLPPNYFZXMCJHH-YDJIAOAGSA-N
• SMILES:
  ACDLabs 12.01: CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(O)ccc2C2CCC3(C)C(O)CCC3C21
  OpenEye OEToolkits 2.0.7: CCCN(C)C(=O)CCCCCCCCCSC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
  CACTVS 3.385: CCCN(C)C(=O)CCCCCCCCCS[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
  OpenEye OEToolkits 2.0.7: CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(ccc2[C@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O
  CACTVS 3.385: CCCN(C)C(=O)CCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
• Formula: C32 H51 N O3 S
• Name: 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide
• PDB chain: 7n9o Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n9o Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15)
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L346 T347 A350 D351 E353 L387 H524 V533 P535 S536 L539
• Binding residue (residue number reindexed from 1): L35 T36 A39 D40 E42 L76 H213 V222 P224 S225 L228
• Annotation score: 1

External links

• PDB: RCSB:7n9o, PDBe:7n9o, PDBj:7n9o
• PDBsum: 7n9o
• UniProt: P03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)