Structure of PDB 4yia Chain A Binding Site BS02

Receptor Information
>4yia Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCST
QTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGK
HLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGL
IQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMM
HQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKT
LKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGL
TEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPR
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
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PDB4yia Structural mechanism of hormone release in thyroxine Binding globulin
Resolution1.58 Å
Binding residue
(original residue number in PDB)		S23 L246 S266 L269 W272 N273
Binding residue
(residue number reindexed from 1)		S5 L228 S248 L251 W254 N255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004867 serine-type endopeptidase inhibitor activity
Cellular Component
GO:0005615 extracellular space

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Molecular Function
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Cellular Component
External links
PDB RCSB:4yia, PDBe:4yia, PDBj:4yia
PDBsum4yia
PubMed
UniProtP05543|THBG_HUMAN Thyroxine-binding globulin (Gene Name=SERPINA7)

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