Structure of PDB 4pm1 Chain B Binding Site BS03

Receptor Information
>4pm1 Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand IDESZ
InChIInChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyICCJJRSEGGYXMX-ZXXIGWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
ACDLabs 12.01BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
FormulaC18 H23 Br O2
Name(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
ChEMBLCHEMBL1627335
DrugBank
ZINCZINC000005764473
PDB chain4pm1 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pm1 Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
Resolution1.23 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117 T119
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101 S108 T110
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pm1, PDBe:4pm1, PDBj:4pm1
PDBsum4pm1
PubMed25224922
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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