Structure of PDB 4yia Chain B Binding Site BS01

Receptor Information
>4yia Chain B (length=33) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPIIQIDRSFMLLILERSTRSILFLGKVVNPTE
Ligand information
Ligand IDIMN
InChIInChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCGIGDMFJXJATDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
FormulaC19 H16 Cl N O4
NameINDOMETHACIN
ChEMBLCHEMBL6
DrugBankDB00328
ZINCZINC000000601283
PDB chain4yia Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4yia Structural mechanism of hormone release in thyroxine Binding globulin
Resolution1.58 Å
Binding residue
(original residue number in PDB)		L376 R378 R381
Binding residue
(residue number reindexed from 1)		L15 R17 R20
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4yia, PDBe:4yia, PDBj:4yia
PDBsum4yia
PubMed
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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