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Structure of PDB 4abv Chain A Binding Site BS01

Receptor Information >4abv Chain A (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 ID FT2 InChI InChI=1S/C13H9Cl3O2/c14-7-8-1-3-13(11(17)5-8)18-12-4-2-9(15)6-10(12)16/h1-6,17H,7H2 InChIKey XVCALTYAVXDHNO-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1CCl)O)Oc2ccc(cc2Cl)Cl CACTVS 3.352 Oc1cc(CCl)ccc1Oc2ccc(Cl)cc2Cl Formula C13 H9 Cl3 O2 Name 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol ChEMBL CHEMBL240805 DrugBank ZINC ZINC000028869356 PDB chain 4abv Chain A Residue 1125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4abv Crystallographic Study of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity between Two Thyroxine Binding Sites. Resolution 1.8 Å Binding residue (original residue number in PDB) K15 L17 A108 A109 L110 S117 T118 T119 Binding residue (residue number reindexed from 1) K6 L8 A99 A100 L101 S108 T109 T110 Annotation score 1 Binding affinity MOAD: ic50=0.85uM PDBbind-CN: -logKd/Ki=6.07,IC50=0.85uM BindingDB: Kd=5.7nM,IC50=850nM

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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